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

C91H103ClF6N24O8 — CID 159788168

About 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

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 (PubChem CID 159788168) has the molecular formula C91H103ClF6N24O8 and a molecular weight of 1810.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159788168
• Molecular Formula: C91H103ClF6N24O8
• Molecular Weight: 1810.43 g/mol
• Exact Mass: 1808.80
• IUPAC Name: 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
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(C(F)(F)F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2C)CC1
• InChI: InChI=1S/2C23H25F3N6O2.C23H28N6O2.C22H25ClN6O2/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)23(24,25)26;1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-5-6-16)7-9-31(10-8-22)12-15-3-2-4-17(11-15)23(24,25)26;1-16-5-3-4-6-18(16)13-28-11-9-23(10-12-28,15-25-2)29-14-19(20(24)30)21(27-29)26-22(31)17-7-8-17;1-25-14-22(8-10-28(11-9-22)12-15-2-6-17(23)7-3-15)29-13-18(19(24)30)20(27-29)26-21(31)16-4-5-16/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,27,33)(H,29,30,34);3-6,14,17H,7-13,15H2,1H3,(H2,24,30)(H,26,27,31);2-3,6-7,13,16H,4-5,8-12,14H2,(H2,24,30)(H,26,27,31)
• InChIKey: NIFKUNCNQMWNDK-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 390.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.43
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(Cl)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(C(F)(F)F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2C)CC1.

What is the InChIKey of 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?

The InChIKey is NIFKUNCNQMWNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25F3N6O2.C23H28N6O2.C22H25ClN6O2/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)23(24,25)26;1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-5-6-16)7-9-31(10-8-22)12-15-3-2-4-17(11-15)23(24,25)26;1-16-5-3-4-6-18(16)13-28-11-9-23(10-12-28,15-25-2)29-14-19(20(24)30)21(27-29)26-22(31)17-7-8-17;1-25-14-22(8-10-28(11-9-22)12-15-2-6-17(23)7-3-15)29-13-18(19(24)30)20(27-29)26-21(31)16-4-5-16/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,27,33)(H,29,30,34);3-6,14,17H,7-13,15H2,1H3,(H2,24,30)(H,26,27,31);2-3,6-7,13,16H,4-5,8-12,14H2,(H2,24,30)(H,26,27,31).

What are the key properties of 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?

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 has a molecular weight of 1810.43 g/mol, XLogP of 11.96, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159788168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).