1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide

C100H102N16O12 — CID 158669336

About 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide

1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide (PubChem CID 158669336) has the molecular formula C100H102N16O12 and a molecular weight of 1720.02 g/mol. Its IUPAC name is 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
• PubChem CID: 158669336
• Molecular Formula: C100H102N16O12
• Molecular Weight: 1720.02 g/mol
• Exact Mass: 1718.79
• IUPAC Name: 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.C=CC(=O)N1CCCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)[nH]2)C1.CC#CC(=O)N1CCCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
• InChI: InChI=1S/C26H26N4O3.2C25H26N4O3.C24H24N4O3/c1-2-7-24(31)29-15-6-8-19(16-29)17-30-18-23(26(27)32)25(28-30)20-11-13-22(14-12-20)33-21-9-4-3-5-10-21;1-2-23(30)28-14-6-7-18(15-28)16-29-17-22(25(26)31)24(27-29)19-10-12-21(13-11-19)32-20-8-4-3-5-9-20;1-2-23(30)28-14-12-18(13-15-28)16-29-17-22(25(26)31)24(27-29)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20;1-2-20(29)28-14-6-7-17(15-28)24-26-21(22(27-24)23(25)30)16-10-12-19(13-11-16)31-18-8-4-3-5-9-18/h3-5,9-14,18-19H,6,8,15-17H2,1H3,(H2,27,32);2-5,8-13,17-18H,1,6-7,14-16H2,(H2,26,31);2-11,17-18H,1,12-16H2,(H2,26,31);2-5,8-13,17H,1,6-7,14-15H2,(H2,25,30)(H,26,27)/t;;;17-/m...1/s1
• InChIKey: IDTGYRADNACQFD-SFXRAUSLSA-N
• XLogP: 15.29
• TPSA: 372.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.02
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide (CID 158669336) is 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide is C=CC(=O)N1CCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1.C=CC(=O)N1CCCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)[nH]2)C1.CC#CC(=O)N1CCCC(Cn2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.

What is the InChIKey of 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide?

The InChIKey is IDTGYRADNACQFD-SFXRAUSLSA-N. The full InChI is InChI=1S/C26H26N4O3.2C25H26N4O3.C24H24N4O3/c1-2-7-24(31)29-15-6-8-19(16-29)17-30-18-23(26(27)32)25(28-30)20-11-13-22(14-12-20)33-21-9-4-3-5-10-21;1-2-23(30)28-14-6-7-18(15-28)16-29-17-22(25(26)31)24(27-29)19-10-12-21(13-11-19)32-20-8-4-3-5-9-20;1-2-23(30)28-14-12-18(13-15-28)16-29-17-22(25(26)31)24(27-29)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20;1-2-20(29)28-14-6-7-17(15-28)24-26-21(22(27-24)23(25)30)16-10-12-19(13-11-16)31-18-8-4-3-5-9-18/h3-5,9-14,18-19H,6,8,15-17H2,1H3,(H2,27,32);2-5,8-13,17-18H,1,6-7,14-16H2,(H2,26,31);2-11,17-18H,1,12-16H2,(H2,26,31);2-5,8-13,17H,1,6-7,14-15H2,(H2,25,30)(H,26,27)/t;;;17-/m...1/s1.

What are the key properties of 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide?

1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 1720.02 g/mol, XLogP of 15.29, 26 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-but-2-ynoylpiperidin-3-yl)methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;4-(4-phenoxyphenyl)-2-[(3R)-1-prop-2-enoylpiperidin-3-yl]-1H-imidazole-5-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-4-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 158669336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).