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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C101H111ClF2N24O9 — CID 158849870

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 158849870) has the molecular formula C101H111ClF2N24O9 and a molecular weight of 1878.61 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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• PubChem CID: 158849870
• Molecular Formula: C101H111ClF2N24O9
• Molecular Weight: 1878.61 g/mol
• Exact Mass: 1876.86
• 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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(OC)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/C29H32N6O3.C28H29ClN6O2.2C22H25FN6O2/c1-31-19-29(35-18-24(26(30)36)27(33-35)32-28(37)22-9-10-22)12-14-34(15-13-29)17-20-8-11-23(25(16-20)38-2)21-6-4-3-5-7-21;1-31-18-28(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;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/h3-8,11,16,18,22H,9-10,12-15,17,19H2,2H3,(H2,30,36)(H,32,33,37);2-7,10,15,17,21H,8-9,11-14,16,18H2,(H2,30,36)(H,32,33,37);2*2-6,12,16,18H,7-11,13-14H2,(H2,24,30)(H,26,27,31)/t;;18-,22+;18-,22-/m..01/s1
• InChIKey: IZHSBOMTTJKGHN-CGQSSMMJSA-N
• XLogP: 12.86
• TPSA: 399.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1878.61
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 158849870) 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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(Cl)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccccc3)c(OC)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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The InChIKey is IZHSBOMTTJKGHN-CGQSSMMJSA-N. The full InChI is InChI=1S/C29H32N6O3.C28H29ClN6O2.2C22H25FN6O2/c1-31-19-29(35-18-24(26(30)36)27(33-35)32-28(37)22-9-10-22)12-14-34(15-13-29)17-20-8-11-23(25(16-20)38-2)21-6-4-3-5-7-21;1-31-18-28(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;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/h3-8,11,16,18,22H,9-10,12-15,17,19H2,2H3,(H2,30,36)(H,32,33,37);2-7,10,15,17,21H,8-9,11-14,16,18H2,(H2,30,36)(H,32,33,37);2*2-6,12,16,18H,7-11,13-14H2,(H2,24,30)(H,26,27,31)/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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?

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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 1878.61 g/mol, XLogP of 12.86, 31 rotatable bonds, 8 hydrogen bond donors, and 21 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-[(3-methoxy-4-phenylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158849870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).