1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

C146H157Cl2FN32O12 — CID 157086490

IUPAC1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(Cl)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(F)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3C(=O)N(C)C)cc2)CC1
InChIInChI=1S/2C31H35N7O3.2C28H29ClN6O2.C28H29FN6O2/c1-33-20-31(38-19-26(27(32)39)28(35-38)34-29(40)23-11-12-23)13-15-37(16-14-31)18-21-7-9-22(10-8-21)24-5-4-6-25(17-24)30(41)36(2)3;1-33-20-31(38-19-26(27(32)39)28(35-38)34-29(40)23-12-13-23)14-16-37(17-15-31)18-21-8-10-22(11-9-21)24-6-4-5-7-25(24)30(41)36(2)3;1-31-18-28(35-17-24(25(30)36)26(33-35)32-27(37)22-6-7-22)12-14-34(15-13-28)16-19-2-4-20(5-3-19)21-8-10-23(29)11-9-21;2*1-31-18-28(35-17-24(25(30)36)26(33-35)32-27(37)21-9-10-21)11-13-34(14-12-28)16-19-5-7-20(8-6-19)22-3-2-4-23(29)15-22/h4-10,17,19,23H,11-16,18,20H2,2-3H3,(H2,32,39)(H,34,35,40);4-11,19,23H,12-18,20H2,2-3H3,(H2,32,39)(H,34,35,40);2-5,8-11,17,22H,6-7,12-16,18H2,(H2,30,36)(H,32,33,37);2*2-8,15,17,21H,9-14,16,18H2,(H2,30,36)(H,32,33,37)
InChIKeyAEDMDZMVKAGVGD-UHFFFAOYSA-N
MW2641.98 g/mol
LogP20.39
Rot. Bonds42

About 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide

1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 157086490) has the molecular formula C146H157Cl2FN32O12 and a molecular weight of 2641.98 g/mol. Its IUPAC name is 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID157086490
Molecular FormulaC146H157Cl2FN32O12
Molecular Weight2641.98 g/mol
Exact Mass2639.20
IUPAC Name1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(Cl)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(F)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3C(=O)N(C)C)cc2)CC1
InChIInChI=1S/2C31H35N7O3.2C28H29ClN6O2.C28H29FN6O2/c1-33-20-31(38-19-26(27(32)39)28(35-38)34-29(40)23-11-12-23)13-15-37(16-14-31)18-21-7-9-22(10-8-21)24-5-4-6-25(17-24)30(41)36(2)3;1-33-20-31(38-19-26(27(32)39)28(35-38)34-29(40)23-12-13-23)14-16-37(17-15-31)18-21-8-10-22(11-9-21)24-6-4-5-7-25(24)30(41)36(2)3;1-31-18-28(35-17-24(25(30)36)26(33-35)32-27(37)22-6-7-22)12-14-34(15-13-28)16-19-2-4-20(5-3-19)21-8-10-23(29)11-9-21;2*1-31-18-28(35-17-24(25(30)36)26(33-35)32-27(37)21-9-10-21)11-13-34(14-12-28)16-19-5-7-20(8-6-19)22-3-2-4-23(29)15-22/h4-10,17,19,23H,11-16,18,20H2,2-3H3,(H2,32,39)(H,34,35,40);4-11,19,23H,12-18,20H2,2-3H3,(H2,32,39)(H,34,35,40);2-5,8-11,17,22H,6-7,12-16,18H2,(H2,30,36)(H,32,33,37);2*2-8,15,17,21H,9-14,16,18H2,(H2,30,36)(H,32,33,37)
InChIKeyAEDMDZMVKAGVGD-UHFFFAOYSA-N
XLogP20.39
TPSA528.67 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds42
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.98
LogP ≤ 520.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

CID 157501662
CID 157501662
1-[1-[(4-Chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-isocyanophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 158579939
1-[1-[(4-Chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 159788168
1-[1-[[4-[3-[[2-[[4-Carbamoyl-1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]pyrazol-3-yl]carbamoyl]cyclopropyl]methyl-methylcarbamoyl]phenyl]phenyl]methyl]-4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 132101705
1-[1-[(2-Chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(3-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(4-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 158049362
1-[1-[[4-(3-Chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(2-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 158559577
1-[1-[(2-Chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(4-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-methylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 158940260
1-[(3R,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4S)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3R,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-3-fluoro-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;methane
CID 159049659
1-[1-[(2-Chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chlorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(3-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(4-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(3-iodophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[(4-iodophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 160437017
3-(Cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(2-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 160731207
1-[1-[[4-(3-Chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(5-chlorothiophen-3-yl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 161479948

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide (CID 157086490) is 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(C(=O)N(C)C)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(Cl)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(F)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3C(=O)N(C)C)cc2)CC1.
What is the InChIKey of 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is AEDMDZMVKAGVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H35N7O3.2C28H29ClN6O2.C28H29FN6O2/c1-33-20-31(38-19-26(27(32)39)28(35-38)34-29(40)23-11-12-23)13-15-37(16-14-31)18-21-7-9-22(10-8-21)24-5-4-6-25(17-24)30(41)36(2)3;1-33-20-31(38-19-26(27(32)39)28(35-38)34-29(40)23-12-13-23)14-16-37(17-15-31)18-21-8-10-22(11-9-21)24-6-4-5-7-25(24)30(41)36(2)3;1-31-18-28(35-17-24(25(30)36)26(33-35)32-27(37)22-6-7-22)12-14-34(15-13-28)16-19-2-4-20(5-3-19)21-8-10-23(29)11-9-21;2*1-31-18-28(35-17-24(25(30)36)26(33-35)32-27(37)21-9-10-21)11-13-34(14-12-28)16-19-5-7-20(8-6-19)22-3-2-4-23(29)15-22/h4-10,17,19,23H,11-16,18,20H2,2-3H3,(H2,32,39)(H,34,35,40);4-11,19,23H,12-18,20H2,2-3H3,(H2,32,39)(H,34,35,40);2-5,8-11,17,22H,6-7,12-16,18H2,(H2,30,36)(H,32,33,37);2*2-8,15,17,21H,9-14,16,18H2,(H2,30,36)(H,32,33,37).
What are the key properties of 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide?
1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 2641.98 g/mol, XLogP of 20.39, 42 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(3-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(dimethylcarbamoyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-fluorophenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 157086490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).