1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate

C118H128ClF8N31O12 — CID 159686681

About 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate

1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate (PubChem CID 159686681) has the molecular formula C118H128ClF8N31O12 and a molecular weight of 2359.96 g/mol. Its IUPAC name is 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate
• PubChem CID: 159686681
• Molecular Formula: C118H128ClF8N31O12
• Molecular Weight: 2359.96 g/mol
• Exact Mass: 2357.99
• IUPAC Name: 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 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)OCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)CC1.[C-]#[N+]C[C@]1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2)C[C@@H]1F.[C-]#[N+]C[C@]1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2)C[C@H]1F
• InChI: InChI=1S/C28H29ClN6O2.C28H28F3N7O2.2C22H25FN6O2.C18H21F3N6O4/c1-31-18-28(35-17-23(25(30)36)26(33-35)32-27(37)21-8-9-21)11-13-34(14-12-28)16-19-7-10-22(24(29)15-19)20-5-3-2-4-6-20;1-33-17-27(38-16-22(24(32)39)25(36-38)35-26(40)20-3-4-20)10-12-37(13-11-27)15-18-2-9-23(34-14-18)19-5-7-21(8-6-19)28(29,30)31;2*1-25-14-22(9-10-28(13-18(22)23)11-15-5-3-2-4-6-15)29-12-17(19(24)30)20(27-29)26-21(31)16-7-8-16;1-23-9-17(4-6-26(7-5-17)16(30)31-10-18(19,20)21)27-8-12(13(22)28)14(25-27)24-15(29)11-2-3-11/h2-7,10,15,17,21H,8-9,11-14,16,18H2,(H2,30,36)(H,32,33,37);2,5-9,14,16,20H,3-4,10-13,15,17H2,(H2,32,39)(H,35,36,40);2*2-6,12,16,18H,7-11,13-14H2,(H2,24,30)(H,26,27,31);8,11H,2-7,9-10H2,(H2,22,28)(H,24,25,29)/t;;18-,22+;18-,22-;/m..01./s1
• InChIKey: MVWQQHKSGPUFMO-QDRXQNIJSA-N
• XLogP: 15.00
• TPSA: 527.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2359.96
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The IUPAC name of 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate (CID 159686681) is 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate.

What is the SMILES notation for 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 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)OCC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)CC1.[C-]#[N+]C[C@]1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2)C[C@@H]1F.[C-]#[N+]C[C@]1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2)C[C@H]1F.

What is the InChIKey of 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

The InChIKey is MVWQQHKSGPUFMO-QDRXQNIJSA-N. The full InChI is InChI=1S/C28H29ClN6O2.C28H28F3N7O2.2C22H25FN6O2.C18H21F3N6O4/c1-31-18-28(35-17-23(25(30)36)26(33-35)32-27(37)21-8-9-21)11-13-34(14-12-28)16-19-7-10-22(24(29)15-19)20-5-3-2-4-6-20;1-33-17-27(38-16-22(24(32)39)25(36-38)35-26(40)20-3-4-20)10-12-37(13-11-27)15-18-2-9-23(34-14-18)19-5-7-21(8-6-19)28(29,30)31;2*1-25-14-22(9-10-28(13-18(22)23)11-15-5-3-2-4-6-15)29-12-17(19(24)30)20(27-29)26-21(31)16-7-8-16;1-23-9-17(4-6-26(7-5-17)16(30)31-10-18(19,20)21)27-8-12(13(22)28)14(25-27)24-15(29)11-2-3-11/h2-7,10,15,17,21H,8-9,11-14,16,18H2,(H2,30,36)(H,32,33,37);2,5-9,14,16,20H,3-4,10-13,15,17H2,(H2,32,39)(H,35,36,40);2*2-6,12,16,18H,7-11,13-14H2,(H2,24,30)(H,26,27,31);8,11H,2-7,9-10H2,(H2,22,28)(H,24,25,29)/t;;18-,22+;18-,22-;/m..01./s1.

What are the key properties of 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate?

1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate has a molecular weight of 2359.96 g/mol, XLogP of 15.00, 36 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;2,2,2-trifluoroethyl 4-[4-carbamoyl-3-(cyclopropanecarbonylamino)pyrazol-1-yl]-4-(isocyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 159686681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).