1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C147H173N39O20S4 — CID 159678814

IUPAC1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=C3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=N3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)CC)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C28H31N7O4S.C25H28N6O2.C24H31N7O4S.C24H27N7O2.2C23H28N6O4S/c1-30-19-28(35-18-24(25(29)36)26(32-35)31-27(37)21-10-11-21)12-14-34(15-13-28)17-20-6-5-7-22(16-20)33-40(38,39)23-8-3-2-4-9-23;1-27-16-25(31-15-21(22(26)32)23(29-31)28-24(33)19-7-8-19)9-11-30(12-10-25)14-17-5-6-18-3-2-4-20(18)13-17;1-3-36(34,35)29-19-6-4-5-17(13-19)14-30-11-9-24(10-12-30,16-26-2)31-15-20(21(25)32)22(28-31)27-23(33)18-7-8-18;1-26-15-24(31-14-19(21(25)32)22(29-31)28-23(33)17-3-4-17)7-10-30(11-8-24)13-16-2-5-20-18(12-16)6-9-27-20;1-25-15-23(29-14-19(20(24)30)21(27-29)26-22(31)17-5-6-17)9-11-28(12-10-23)13-16-3-7-18(8-4-16)34(2,32)33;1-25-15-23(29-14-19(20(24)30)21(27-29)26-22(31)17-6-7-17)8-10-28(11-9-23)13-16-4-3-5-18(12-16)34(2,32)33/h2-9,16,18,21,33H,10-15,17,19H2,(H2,29,36)(H,31,32,37);2-3,5-6,13,15,19H,4,7-12,14,16H2,(H2,26,32)(H,28,29,33);4-6,13,15,18,29H,3,7-12,14,16H2,1H3,(H2,25,32)(H,27,28,33);2,5,9,12,14,17H,3-4,6-8,10-11,13,15H2,(H2,25,32)(H,28,29,33);3-4,7-8,14,17H,5-6,9-13,15H2,2H3,(H2,24,30)(H,26,27,31);3-5,12,14,17H,6-11,13,15H2,2H3,(H2,24,30)(H,26,27,31)
InChIKeyMUYLDSZQKKESJT-UHFFFAOYSA-N
MW2934.52 g/mol
LogP13.64
Rot. Bonds50

About 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 159678814) has the molecular formula C147H173N39O20S4 and a molecular weight of 2934.52 g/mol. Its IUPAC name is 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID159678814
Molecular FormulaC147H173N39O20S4
Molecular Weight2934.52 g/mol
Exact Mass2932.26
IUPAC Name1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILES[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=C3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=N3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)CC)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C28H31N7O4S.C25H28N6O2.C24H31N7O4S.C24H27N7O2.2C23H28N6O4S/c1-30-19-28(35-18-24(25(29)36)26(32-35)31-27(37)21-10-11-21)12-14-34(15-13-28)17-20-6-5-7-22(16-20)33-40(38,39)23-8-3-2-4-9-23;1-27-16-25(31-15-21(22(26)32)23(29-31)28-24(33)19-7-8-19)9-11-30(12-10-25)14-17-5-6-18-3-2-4-20(18)13-17;1-3-36(34,35)29-19-6-4-5-17(13-19)14-30-11-9-24(10-12-30,16-26-2)31-15-20(21(25)32)22(28-31)27-23(33)18-7-8-18;1-26-15-24(31-14-19(21(25)32)22(29-31)28-23(33)17-3-4-17)7-10-30(11-8-24)13-16-2-5-20-18(12-16)6-9-27-20;1-25-15-23(29-14-19(20(24)30)21(27-29)26-22(31)17-5-6-17)9-11-28(12-10-23)13-16-3-7-18(8-4-16)34(2,32)33;1-25-15-23(29-14-19(20(24)30)21(27-29)26-22(31)17-6-7-17)8-10-28(11-9-23)13-16-4-3-5-18(12-16)34(2,32)33/h2-9,16,18,21,33H,10-15,17,19H2,(H2,29,36)(H,31,32,37);2-3,5-6,13,15,19H,4,7-12,14,16H2,(H2,26,32)(H,28,29,33);4-6,13,15,18,29H,3,7-12,14,16H2,1H3,(H2,25,32)(H,27,28,33);2,5,9,12,14,17H,3-4,6-8,10-11,13,15H2,(H2,25,32)(H,28,29,33);3-4,7-8,14,17H,5-6,9-13,15H2,2H3,(H2,24,30)(H,26,27,31);3-5,12,14,17H,6-11,13,15H2,2H3,(H2,24,30)(H,26,27,31)
InChIKeyMUYLDSZQKKESJT-UHFFFAOYSA-N
XLogP13.64
TPSA758.64 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds50
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002934.52
LogP ≤ 513.64
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

Analyze 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[1-[(3-Cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(4-cyanophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 157220212
CID 159132890
CID 159132890
3-(Cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 161815918
1-[1-[(3-acetamidophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 159474333
1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 159917545

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 159678814) is 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=C3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc3c(c2)CC=N3)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)CC)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is MUYLDSZQKKESJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S.C25H28N6O2.C24H31N7O4S.C24H27N7O2.2C23H28N6O4S/c1-30-19-28(35-18-24(25(29)36)26(32-35)31-27(37)21-10-11-21)12-14-34(15-13-28)17-20-6-5-7-22(16-20)33-40(38,39)23-8-3-2-4-9-23;1-27-16-25(31-15-21(22(26)32)23(29-31)28-24(33)19-7-8-19)9-11-30(12-10-25)14-17-5-6-18-3-2-4-20(18)13-17;1-3-36(34,35)29-19-6-4-5-17(13-19)14-30-11-9-24(10-12-30,16-26-2)31-15-20(21(25)32)22(28-31)27-23(33)18-7-8-18;1-26-15-24(31-14-19(21(25)32)22(29-31)28-23(33)17-3-4-17)7-10-30(11-8-24)13-16-2-5-20-18(12-16)6-9-27-20;1-25-15-23(29-14-19(20(24)30)21(27-29)26-22(31)17-5-6-17)9-11-28(12-10-23)13-16-3-7-18(8-4-16)34(2,32)33;1-25-15-23(29-14-19(20(24)30)21(27-29)26-22(31)17-6-7-17)8-10-28(11-9-23)13-16-4-3-5-18(12-16)34(2,32)33/h2-9,16,18,21,33H,10-15,17,19H2,(H2,29,36)(H,31,32,37);2-3,5-6,13,15,19H,4,7-12,14,16H2,(H2,26,32)(H,28,29,33);4-6,13,15,18,29H,3,7-12,14,16H2,1H3,(H2,25,32)(H,27,28,33);2,5,9,12,14,17H,3-4,6-8,10-11,13,15H2,(H2,25,32)(H,28,29,33);3-4,7-8,14,17H,5-6,9-13,15H2,2H3,(H2,24,30)(H,26,27,31);3-5,12,14,17H,6-11,13,15H2,2H3,(H2,24,30)(H,26,27,31).
What are the key properties of 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 2934.52 g/mol, XLogP of 13.64, 50 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(benzenesulfonamido)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[3-(ethylsulfonylamino)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-inden-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-(3H-indol-5-ylmethyl)-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 159678814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).