tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C104H125N25O10 — CID 158059391

About tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 158059391) has the molecular formula C104H125N25O10 and a molecular weight of 1885.31 g/mol. Its IUPAC name is tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• PubChem CID: 158059391
• Molecular Formula: C104H125N25O10
• Molecular Weight: 1885.31 g/mol
• Exact Mass: 1884.00
• IUPAC Name: tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC(=O)OC(C)(C)C)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(N3CCCCC3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(-c3ccccc3)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/2C28H30N6O2.C27H35N7O2.C21H30N6O4/c1-30-19-28(34-18-24(25(29)35)26(32-34)31-27(36)22-10-11-22)12-14-33(15-13-28)17-20-6-5-9-23(16-20)21-7-3-2-4-8-21;1-30-19-28(34-18-24(25(29)35)26(32-34)31-27(36)21-11-12-21)13-15-33(16-14-28)17-22-9-5-6-10-23(22)20-7-3-2-4-8-20;1-29-19-27(34-18-23(24(28)35)25(31-34)30-26(36)21-7-8-21)11-15-32(16-12-27)17-20-5-9-22(10-6-20)33-13-3-2-4-14-33;1-20(2,3)31-19(30)24-14-7-9-21(10-8-14,12-23-4)27-11-15(16(22)28)17(26-27)25-18(29)13-5-6-13/h2-9,16,18,22H,10-15,17,19H2,(H2,29,35)(H,31,32,36);2-10,18,21H,11-17,19H2,(H2,29,35)(H,31,32,36);5-6,9-10,18,21H,2-4,7-8,11-17,19H2,(H2,28,35)(H,30,31,36);11,13-14H,5-10,12H2,1-3H3,(H2,22,28)(H,24,30)(H,25,26,29)
• InChIKey: FKLSNKOMFPXHAA-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 428.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1885.31
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The IUPAC name of tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 158059391) is tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCC(NC(=O)OC(C)(C)C)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(N3CCCCC3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(-c3ccccc3)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2-c2ccccc2)CC1.

What is the InChIKey of tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The InChIKey is FKLSNKOMFPXHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30N6O2.C27H35N7O2.C21H30N6O4/c1-30-19-28(34-18-24(25(29)35)26(32-34)31-27(36)22-10-11-22)12-14-33(15-13-28)17-20-6-5-9-23(16-20)21-7-3-2-4-8-21;1-30-19-28(34-18-24(25(29)35)26(32-34)31-27(36)21-11-12-21)13-15-33(16-14-28)17-22-9-5-6-10-23(22)20-7-3-2-4-8-20;1-29-19-27(34-18-23(24(28)35)25(31-34)30-26(36)21-7-8-21)11-15-32(16-12-27)17-20-5-9-22(10-6-20)33-13-3-2-4-14-33;1-20(2,3)31-19(30)24-14-7-9-21(10-8-14,12-23-4)27-11-15(16(22)28)17(26-27)25-18(29)13-5-6-13/h2-9,16,18,22H,10-15,17,19H2,(H2,29,35)(H,31,32,36);2-10,18,21H,11-17,19H2,(H2,29,35)(H,31,32,36);5-6,9-10,18,21H,2-4,7-8,11-17,19H2,(H2,28,35)(H,30,31,36);11,13-14H,5-10,12H2,1-3H3,(H2,22,28)(H,24,30)(H,25,26,29).

What are the key properties of tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 1885.31 g/mol, XLogP of 13.46, 30 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)cyclohexyl]carbamate;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158059391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).