3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide

C91H110F14N30O10 — CID 159963609

About 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide

3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide (PubChem CID 159963609) has the molecular formula C91H110F14N30O10 and a molecular weight of 2050.05 g/mol. Its IUPAC name is 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide
• PubChem CID: 159963609
• Molecular Formula: C91H110F14N30O10
• Molecular Weight: 2050.05 g/mol
• Exact Mass: 2048.88
• IUPAC Name: 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3(F)F)n2)CCN(CC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(C)c2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC34CC4)n2)CCN(CC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(C)=O)n2)CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C23H28N6O2.C19H23F3N6O2.C17H19F5N6O2.C17H21F3N6O2.C15H19F3N6O2/c1-16(17-6-4-3-5-7-17)28-12-10-23(11-13-28,15-25-2)29-14-19(20(24)30)21(27-29)26-22(31)18-8-9-18;1-24-10-18(4-6-27(7-5-18)11-19(20,21)22)28-9-12(14(23)29)15(26-28)25-16(30)13-8-17(13)2-3-17;1-24-8-15(2-4-27(5-3-15)9-17(20,21)22)28-7-10(12(23)29)13(26-28)25-14(30)11-6-16(11,18)19;1-22-9-16(4-6-25(7-5-16)10-17(18,19)20)26-8-12(13(21)27)14(24-26)23-15(28)11-2-3-11;1-10(25)21-13-11(12(19)26)7-24(22-13)14(8-20-2)3-5-23(6-4-14)9-15(16,17)18/h3-7,14,16,18H,8-13,15H2,1H3,(H2,24,30)(H,26,27,31);9,13H,2-8,10-11H2,(H2,23,29)(H,25,26,30);7,11H,2-6,8-9H2,(H2,23,29)(H,25,26,30);8,11H,2-7,9-10H2,(H2,21,27)(H,23,24,28);7H,3-6,8-9H2,1H3,(H2,19,26)(H,21,22,25)
• InChIKey: ODQJEGOIBZDTDP-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 488.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2050.05
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide (CID 159963609) is 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide?

The canonical SMILES for 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3(F)F)n2)CCN(CC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(C)c2ccccc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC34CC4)n2)CCN(CC(F)(F)F)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(C)=O)n2)CCN(CC(F)(F)F)CC1.

What is the InChIKey of 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide?

The InChIKey is ODQJEGOIBZDTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2.C19H23F3N6O2.C17H19F5N6O2.C17H21F3N6O2.C15H19F3N6O2/c1-16(17-6-4-3-5-7-17)28-12-10-23(11-13-28,15-25-2)29-14-19(20(24)30)21(27-29)26-22(31)18-8-9-18;1-24-10-18(4-6-27(7-5-18)11-19(20,21)22)28-9-12(14(23)29)15(26-28)25-16(30)13-8-17(13)2-3-17;1-24-8-15(2-4-27(5-3-15)9-17(20,21)22)28-7-10(12(23)29)13(26-28)25-14(30)11-6-16(11,18)19;1-22-9-16(4-6-25(7-5-16)10-17(18,19)20)26-8-12(13(21)27)14(24-26)23-15(28)11-2-3-11;1-10(25)21-13-11(12(19)26)7-24(22-13)14(8-20-2)3-5-23(6-4-14)9-15(16,17)18/h3-7,14,16,18H,8-13,15H2,1H3,(H2,24,30)(H,26,27,31);9,13H,2-8,10-11H2,(H2,23,29)(H,25,26,30);7,11H,2-6,8-9H2,(H2,23,29)(H,25,26,30);8,11H,2-7,9-10H2,(H2,21,27)(H,23,24,28);7H,3-6,8-9H2,1H3,(H2,19,26)(H,21,22,25).

What are the key properties of 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide?

3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide has a molecular weight of 2050.05 g/mol, XLogP of 9.46, 30 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(1-phenylethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-[(2,2-difluorocyclopropanecarbonyl)amino]-1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazole-4-carboxamide;1-[4-(isocyanomethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-(spiro[2.2]pentane-2-carbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 159963609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).