tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride

C96H118Cl2N24O13 — CID 157131382

IUPACtert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(N)n2)CC1.CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CC1.Cl.O=C(Cl)C1CC1.O=Cc1ccc(-c2ccccc2)cc1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCNCC1
InChIInChI=1S/C28H30N6O2.C20H28N6O4.C16H24N6O3.C15H20N6O2.C13H10O.C4H5ClO.ClH/c1-30-19-28(34-18-24(25(29)35)26(32-34)31-27(36)23-11-12-23)13-15-33(16-14-28)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;1-19(2,3)30-18(29)25-10-7-20(6-9-21,8-11-25)26-12-14(15(22)27)16(24-26)23-17(28)13-4-5-13;1-15(2,3)25-14(24)21-8-5-16(4-7-17,6-9-21)22-10-11(13(19)23)12(18)20-22;1-17-9-15(4-6-18-7-5-15)21-8-11(12(16)22)13(20-21)19-14(23)10-2-3-10;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4(6)3-1-2-3;/h2-10,18,23H,11-17,19H2,(H2,29,35)(H,31,32,36);12-13H,4-8,10-11H2,1-3H3,(H2,22,27)(H,23,24,28);10H,4-6,8-9H2,1-3H3,(H2,18,20)(H2,19,23);8,10,18H,2-7,9H2,(H2,16,22)(H,19,20,23);1-10H;3H,1-2H2;1H
InChIKeySKYANDQIGSGNSQ-UHFFFAOYSA-N
MW1887.06 g/mol
LogP12.16
Rot. Bonds24

About tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride

tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride (PubChem CID 157131382) has the molecular formula C96H118Cl2N24O13 and a molecular weight of 1887.06 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride
PubChem CID157131382
Molecular FormulaC96H118Cl2N24O13
Molecular Weight1887.06 g/mol
Exact Mass1884.87
IUPAC Nametert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(N)n2)CC1.CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CC1.Cl.O=C(Cl)C1CC1.O=Cc1ccc(-c2ccccc2)cc1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCNCC1
InChIInChI=1S/C28H30N6O2.C20H28N6O4.C16H24N6O3.C15H20N6O2.C13H10O.C4H5ClO.ClH/c1-30-19-28(34-18-24(25(29)35)26(32-34)31-27(36)23-11-12-23)13-15-33(16-14-28)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;1-19(2,3)30-18(29)25-10-7-20(6-9-21,8-11-25)26-12-14(15(22)27)16(24-26)23-17(28)13-4-5-13;1-15(2,3)25-14(24)21-8-5-16(4-7-17,6-9-21)22-10-11(13(19)23)12(18)20-22;1-17-9-15(4-6-18-7-5-15)21-8-11(12(16)22)13(20-21)19-14(23)10-2-3-10;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4(6)3-1-2-3;/h2-10,18,23H,11-17,19H2,(H2,29,35)(H,31,32,36);12-13H,4-8,10-11H2,1-3H3,(H2,22,27)(H,23,24,28);10H,4-6,8-9H2,1-3H3,(H2,18,20)(H2,19,23);8,10,18H,2-7,9H2,(H2,16,22)(H,19,20,23);1-10H;3H,1-2H2;1H
InChIKeySKYANDQIGSGNSQ-UHFFFAOYSA-N
XLogP12.16
TPSA521.75 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds24
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001887.06
LogP ≤ 512.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(cyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(2-cyclopropyl-2-oxoethyl)pyrazole-4-carboxamide
CID 159738804
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-isocyanophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethylsulfanyl)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 160575655
1-[4-(cyanomethyl)-1-[[2-(methanesulfinamido)phenyl]methyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
CID 145394791
1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;2-phenyloxirane
CID 161388617
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
3-anilino-1-[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 89473524
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
tert-butyl 4-[4-carbamoyl-3-[(2,6-dichloro-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473490
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
tert-butyl 4-[4-carbamoyl-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473488
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride?
The IUPAC name of tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride (CID 157131382) is tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride.
What is the SMILES notation for tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride?
The canonical SMILES for tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(N)n2)CC1.CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CC1.Cl.O=C(Cl)C1CC1.O=Cc1ccc(-c2ccccc2)cc1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCNCC1.
What is the InChIKey of tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride?
The InChIKey is SKYANDQIGSGNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2.C20H28N6O4.C16H24N6O3.C15H20N6O2.C13H10O.C4H5ClO.ClH/c1-30-19-28(34-18-24(25(29)35)26(32-34)31-27(36)23-11-12-23)13-15-33(16-14-28)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21;1-19(2,3)30-18(29)25-10-7-20(6-9-21,8-11-25)26-12-14(15(22)27)16(24-26)23-17(28)13-4-5-13;1-15(2,3)25-14(24)21-8-5-16(4-7-17,6-9-21)22-10-11(13(19)23)12(18)20-22;1-17-9-15(4-6-18-7-5-15)21-8-11(12(16)22)13(20-21)19-14(23)10-2-3-10;14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12;5-4(6)3-1-2-3;/h2-10,18,23H,11-17,19H2,(H2,29,35)(H,31,32,36);12-13H,4-8,10-11H2,1-3H3,(H2,22,27)(H,23,24,28);10H,4-6,8-9H2,1-3H3,(H2,18,20)(H2,19,23);8,10,18H,2-7,9H2,(H2,16,22)(H,19,20,23);1-10H;3H,1-2H2;1H.
What are the key properties of tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride?
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride has a molecular weight of 1887.06 g/mol, XLogP of 12.16, 24 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate;tert-butyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;cyclopropanecarbonyl chloride;4-phenylbenzaldehyde;hydrochloride is sourced from PubChem (CID 157131382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).