methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate

C71H71F6N9O9 — CID 158590498

About methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate

methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate (PubChem CID 158590498) has the molecular formula C71H71F6N9O9 and a molecular weight of 1308.39 g/mol. Its IUPAC name is methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate.

Molecular Properties

• Compound Name: methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate
• PubChem CID: 158590498
• Molecular Formula: C71H71F6N9O9
• Molecular Weight: 1308.39 g/mol
• Exact Mass: 1307.53
• IUPAC Name: methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate
• SMILES: COC(=O)c1ccc(C2CCC(=O)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.COC(=O)c1ccc([C@@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.COC(=O)c1ccc([C@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1
• InChI: InChI=1S/2C24H24F3N3O3.C23H23N3O3/c2*1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18;1-14-12-15(23(28)29-3)7-9-17(14)18-10-8-16(27)13-20-21(18)22(25-26(20)2)19-6-4-5-11-24-19/h2*4-8,11-12,17,32H,9-10,13H2,1-3H3;4-7,9,11-12,18H,8,10,13H2,1-3H3/t17-,23+;17-,23-;/m10./s1
• InChIKey: HUJRFLZEULTAIV-VWAGYQRNSA-N
• XLogP: 12.29
• TPSA: 228.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.39
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate?

The IUPAC name of methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate (CID 158590498) is methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate.

What is the SMILES notation for methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate?

The canonical SMILES for methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate is COC(=O)c1ccc(C2CCC(=O)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.COC(=O)c1ccc([C@@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.COC(=O)c1ccc([C@H]2CC[C@@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.

What is the InChIKey of methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate?

The InChIKey is HUJRFLZEULTAIV-VWAGYQRNSA-N. The full InChI is InChI=1S/2C24H24F3N3O3.C23H23N3O3/c2*1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18;1-14-12-15(23(28)29-3)7-9-17(14)18-10-8-16(27)13-20-21(18)22(25-26(20)2)19-6-4-5-11-24-19/h2*4-8,11-12,17,32H,9-10,13H2,1-3H3;4-7,9,11-12,18H,8,10,13H2,1-3H3/t17-,23+;17-,23-;/m10./s1.

What are the key properties of methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate?

methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate has a molecular weight of 1308.39 g/mol, XLogP of 12.29, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(4R,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 4-[(4S,7S)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate;methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate is sourced from PubChem (CID 158590498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).