5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C80H82N14O9 — CID 158993234

About 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 158993234) has the molecular formula C80H82N14O9 and a molecular weight of 1383.62 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
• PubChem CID: 158993234
• Molecular Formula: C80H82N14O9
• Molecular Weight: 1383.62 g/mol
• Exact Mass: 1382.64
• IUPAC Name: 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
• SMILES: CC#CC(=O)N1CCC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.CNC(=O)/C=C/CN1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1
• InChI: InChI=1S/C27H27N5O3.C27H26N4O3.C26H29N5O3/c1-2-6-22(33)31-14-13-27(17-31)15-19(16-27)32-25(28)23(26(29)34)24(30-32)18-9-11-21(12-10-18)35-20-7-4-3-5-8-20;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;1-28-24(32)10-6-16-30-15-5-7-20(17-30)31-18-23(26(27)33)25(29-31)19-11-13-22(14-12-19)34-21-8-3-2-4-9-21/h3-5,7-12,19H,13-17,28H2,1H3,(H2,29,34);3-5,7-12,17,20H,13-16,18H2,1H3,(H2,28,33);2-4,6,8-14,18,20H,5,7,15-17H2,1H3,(H2,27,33)(H,28,32)/b;;10-6+/t;;20-/m..1/s1
• InChIKey: JQKQOFJPSDHKRE-DPHKKJOFSA-N
• XLogP: 11.00
• TPSA: 309.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.62
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	5
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 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 158993234) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3cc(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)n3)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.CNC(=O)/C=C/CN1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)C1.

What is the InChIKey of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

The InChIKey is JQKQOFJPSDHKRE-DPHKKJOFSA-N. The full InChI is InChI=1S/C27H27N5O3.C27H26N4O3.C26H29N5O3/c1-2-6-22(33)31-14-13-27(17-31)15-19(16-27)32-25(28)23(26(29)34)24(30-32)18-9-11-21(12-10-18)35-20-7-4-3-5-8-20;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;1-28-24(32)10-6-16-30-15-5-7-20(17-30)31-18-23(26(27)33)25(29-31)19-11-13-22(14-12-19)34-21-8-3-2-4-9-21/h3-5,7-12,19H,13-17,28H2,1H3,(H2,29,34);3-5,7-12,17,20H,13-16,18H2,1H3,(H2,28,33);2-4,6,8-14,18,20H,5,7,15-17H2,1H3,(H2,27,33)(H,28,32)/b;;10-6+/t;;20-/m..1/s1.

What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 1383.62 g/mol, XLogP of 11.00, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-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-[(3R)-1-[(E)-4-(methylamino)-4-oxobut-2-enyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158993234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).