3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate

C93H110FN25O10 — CID 160679064

About 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate

3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate (PubChem CID 160679064) has the molecular formula C93H110FN25O10 and a molecular weight of 1757.07 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
• PubChem CID: 160679064
• Molecular Formula: C93H110FN25O10
• Molecular Weight: 1757.07 g/mol
• Exact Mass: 1755.89
• IUPAC Name: 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)OC(C)C2CC2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CCc2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccn3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2F)CC1
• InChI: InChI=1S/C27H29N7O2.C23H28N6O2.C22H25FN6O2.C21H28N6O4/c1-29-18-27(34-17-22(24(28)35)25(32-34)31-26(36)21-9-10-21)11-14-33(15-12-27)16-19-5-7-20(8-6-19)23-4-2-3-13-30-23;1-25-16-23(10-13-28(14-11-23)12-9-17-5-3-2-4-6-17)29-15-19(20(24)30)21(27-29)26-22(31)18-7-8-18;1-25-14-22(8-10-28(11-9-22)12-16-4-2-3-5-18(16)23)29-13-17(19(24)30)20(27-29)26-21(31)15-6-7-15;1-13(14-3-4-14)31-20(30)26-9-7-21(8-10-26,12-23-2)27-11-16(17(22)28)18(25-27)24-19(29)15-5-6-15/h2-8,13,17,21H,9-12,14-16,18H2,(H2,28,35)(H,31,32,36);2-6,15,18H,7-14,16H2,(H2,24,30)(H,26,27,31);2-5,13,15H,6-12,14H2,(H2,24,30)(H,26,27,31);11,13-15H,3-10,12H2,1H3,(H2,22,28)(H,24,25,29)
• InChIKey: RNXBZULMUNYFQI-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 429.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1757.07
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The IUPAC name of 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate (CID 160679064) is 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate.

What is the SMILES notation for 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(=O)OC(C)C2CC2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CCc2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccn3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2F)CC1.

What is the InChIKey of 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The InChIKey is RNXBZULMUNYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C23H28N6O2.C22H25FN6O2.C21H28N6O4/c1-29-18-27(34-17-22(24(28)35)25(32-34)31-26(36)21-9-10-21)11-14-33(15-12-27)16-19-5-7-20(8-6-19)23-4-2-3-13-30-23;1-25-16-23(10-13-28(14-11-23)12-9-17-5-3-2-4-6-17)29-15-19(20(24)30)21(27-29)26-22(31)18-7-8-18;1-25-14-22(8-10-28(11-9-22)12-16-4-2-3-5-18(16)23)29-13-17(19(24)30)20(27-29)26-21(31)15-6-7-15;1-13(14-3-4-14)31-20(30)26-9-7-21(8-10-26,12-23-2)27-11-16(17(22)28)18(25-27)24-19(29)15-5-6-15/h2-8,13,17,21H,9-12,14-16,18H2,(H2,28,35)(H,31,32,36);2-6,15,18H,7-14,16H2,(H2,24,30)(H,26,27,31);2-5,13,15H,6-12,14H2,(H2,24,30)(H,26,27,31);11,13-15H,3-10,12H2,1H3,(H2,22,28)(H,24,25,29).

What are the key properties of 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate has a molecular weight of 1757.07 g/mol, XLogP of 9.94, 30 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropanecarbonylamino)-1-[1-[(2-fluorophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-2-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;1-cyclopropylethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 160679064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).