1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C112H119N27O8 — CID 157405017

About 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 157405017) has the molecular formula C112H119N27O8 and a molecular weight of 1971.36 g/mol. Its IUPAC name is 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• PubChem CID: 157405017
• Molecular Formula: C112H119N27O8
• Molecular Weight: 1971.36 g/mol
• Exact Mass: 1969.97
• IUPAC Name: 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(C#N)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(C)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccnc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccncc3)cc2)CC1
• InChI: InChI=1S/C29H29N7O2.C29H32N6O2.2C27H29N7O2/c1-32-19-29(36-18-25(26(31)37)27(34-36)33-28(38)22-8-9-22)11-13-35(14-12-29)17-20-7-10-24(23(15-20)16-30)21-5-3-2-4-6-21;1-20-16-21(8-11-24(20)22-6-4-3-5-7-22)17-34-14-12-29(13-15-34,19-31-2)35-18-25(26(30)36)27(33-35)32-28(37)23-9-10-23;1-29-18-27(34-17-23(24(28)35)25(32-34)31-26(36)22-6-7-22)10-14-33(15-11-27)16-19-2-4-20(5-3-19)21-8-12-30-13-9-21;1-29-18-27(34-17-23(24(28)35)25(32-34)31-26(36)21-8-9-21)10-13-33(14-11-27)16-19-4-6-20(7-5-19)22-3-2-12-30-15-22/h2-7,10,15,18,22H,8-9,11-14,17,19H2,(H2,31,37)(H,33,34,38);3-8,11,16,18,23H,9-10,12-15,17,19H2,1H3,(H2,30,36)(H,32,33,37);2-5,8-9,12-13,17,22H,6-7,10-11,14-16,18H2,(H2,28,35)(H,31,32,36);2-7,12,15,17,21H,8-11,13-14,16,18H2,(H2,28,35)(H,31,32,36)
• InChIKey: BNPSPASRXFUBGP-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 440.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.36
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 157405017) is 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(C#N)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(C)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccnc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccncc3)cc2)CC1.

What is the InChIKey of 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The InChIKey is BNPSPASRXFUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2.C29H32N6O2.2C27H29N7O2/c1-32-19-29(36-18-25(26(31)37)27(34-36)33-28(38)22-8-9-22)11-13-35(14-12-29)17-20-7-10-24(23(15-20)16-30)21-5-3-2-4-6-21;1-20-16-21(8-11-24(20)22-6-4-3-5-7-22)17-34-14-12-29(13-15-34,19-31-2)35-18-25(26(30)36)27(33-35)32-28(37)23-9-10-23;1-29-18-27(34-17-23(24(28)35)25(32-34)31-26(36)22-6-7-22)10-14-33(15-11-27)16-19-2-4-20(5-3-19)21-8-12-30-13-9-21;1-29-18-27(34-17-23(24(28)35)25(32-34)31-26(36)21-8-9-21)10-13-33(14-11-27)16-19-4-6-20(7-5-19)22-3-2-12-30-15-22/h2-7,10,15,18,22H,8-9,11-14,17,19H2,(H2,31,37)(H,33,34,38);3-8,11,16,18,23H,9-10,12-15,17,19H2,1H3,(H2,30,36)(H,32,33,37);2-5,8-9,12-13,17,22H,6-7,10-11,14-16,18H2,(H2,28,35)(H,31,32,36);2-7,12,15,17,21H,8-11,13-14,16,18H2,(H2,28,35)(H,31,32,36).

What are the key properties of 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 1971.36 g/mol, XLogP of 14.60, 32 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-cyano-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 157405017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).