methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid

C45H44N6O6 — CID 158321311

About methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid

methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid (PubChem CID 158321311) has the molecular formula C45H44N6O6 and a molecular weight of 764.88 g/mol. Its IUPAC name is methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid.

Molecular Properties

• Compound Name: methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid
• PubChem CID: 158321311
• Molecular Formula: C45H44N6O6
• Molecular Weight: 764.88 g/mol
• Exact Mass: 764.33
• IUPAC Name: methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid
• SMILES: COC(=O)c1ccc(C2CCC(=O)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.Cc1cc(C(=O)O)ccc1C1CCC(=O)Cc2c1c(-c1ccccn1)nn2C
• InChI: InChI=1S/C23H23N3O3.C22H21N3O3/c1-14-12-15(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;1-13-11-14(22(27)28)6-8-16(13)17-9-7-15(26)12-19-20(17)21(24-25(19)2)18-5-3-4-10-23-18/h4-7,9,11-12,18H,8,10,13H2,1-3H3;3-6,8,10-11,17H,7,9,12H2,1-2H3,(H,27,28)
• InChIKey: GOWPWJGDEVUIIS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 159.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.88
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid (CID 158321311) is methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid.

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

The canonical SMILES for methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid is COC(=O)c1ccc(C2CCC(=O)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.Cc1cc(C(=O)O)ccc1C1CCC(=O)Cc2c1c(-c1ccccn1)nn2C.

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

The InChIKey is GOWPWJGDEVUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.C22H21N3O3/c1-14-12-15(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;1-13-11-14(22(27)28)6-8-16(13)17-9-7-15(26)12-19-20(17)21(24-25(19)2)18-5-3-4-10-23-18/h4-7,9,11-12,18H,8,10,13H2,1-3H3;3-6,8,10-11,17H,7,9,12H2,1-2H3,(H,27,28).

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

methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid has a molecular weight of 764.88 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoate;3-methyl-4-(1-methyl-7-oxo-3-pyridin-2-yl-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 158321311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).