1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C83H90N14O9 — CID 159140213

About 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 159140213) has the molecular formula C83H90N14O9 and a molecular weight of 1427.72 g/mol. Its IUPAC name is 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
• PubChem CID: 159140213
• Molecular Formula: C83H90N14O9
• Molecular Weight: 1427.72 g/mol
• Exact Mass: 1426.70
• IUPAC Name: 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.CN(C)C/C=C/C(=O)N1CCC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.CN(C)C/C=C/C(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1
• InChI: InChI=1S/C29H33N5O3.C27H31N5O3.C27H26N4O3/c1-32(2)15-6-9-26(35)33-16-14-29(20-33)17-22(18-29)34-19-25(28(30)36)27(31-34)21-10-12-24(13-11-21)37-23-7-4-3-5-8-23;1-30(2)16-7-11-25(33)32-17-6-8-21(32)18-31-19-24(27(28)34)26(29-31)20-12-14-23(15-13-20)35-22-9-4-3-5-10-22;1-2-6-24(32)30-14-13-27(18-30)15-20(16-27)31-17-23(26(28)33)25(29-31)19-9-11-22(12-10-19)34-21-7-4-3-5-8-21/h3-13,19,22H,14-18,20H2,1-2H3,(H2,30,36);3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,28,34);3-5,7-12,17,20H,13-16,18H2,1H3,(H2,28,33)/b9-6+;11-7+;/t;21-;/m.0./s1
• InChIKey: KHZRRJWWERZXFT-JKCCNWRNSA-N
• XLogP: 11.68
• TPSA: 277.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1427.72
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The IUPAC name of 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 159140213) is 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The canonical SMILES for 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.CN(C)C/C=C/C(=O)N1CCC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.CN(C)C/C=C/C(=O)N1CCC[C@H]1Cn1cc(C(N)=O)c(-c2ccc(Oc3ccccc3)cc2)n1.

What is the InChIKey of 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The InChIKey is KHZRRJWWERZXFT-JKCCNWRNSA-N. The full InChI is InChI=1S/C29H33N5O3.C27H31N5O3.C27H26N4O3/c1-32(2)15-6-9-26(35)33-16-14-29(20-33)17-22(18-29)34-19-25(28(30)36)27(31-34)21-10-12-24(13-11-21)37-23-7-4-3-5-8-23;1-30(2)16-7-11-25(33)32-17-6-8-21(32)18-31-19-24(27(28)34)26(29-31)20-12-14-23(15-13-20)35-22-9-4-3-5-10-22;1-2-6-24(32)30-14-13-27(18-30)15-20(16-27)31-17-23(26(28)33)25(29-31)19-9-11-22(12-10-19)34-21-7-4-3-5-8-21/h3-13,19,22H,14-18,20H2,1-2H3,(H2,30,36);3-5,7,9-15,19,21H,6,8,16-18H2,1-2H3,(H2,28,34);3-5,7-12,17,20H,13-16,18H2,1H3,(H2,28,33)/b9-6+;11-7+;/t;21-;/m.0./s1.

What are the key properties of 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 1427.72 g/mol, XLogP of 11.68, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[6-[(E)-4-(dimethylamino)but-2-enoyl]-6-azaspiro[3.4]octan-2-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;1-[[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 159140213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).