1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C29H28N8O2 — CID 135343915

About 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 135343915) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 135343915
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: Cn1cc(C2CC2c2c(C(=O)O)cnn2-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)n2)nn1
• InChI: InChI=1S/C29H28N8O2/c1-29(2)11-10-18-14-30-36(27(18)29)19-7-4-6-17(12-19)23-8-5-9-25(32-23)37-26(22(15-31-37)28(38)39)21-13-20(21)24-16-35(3)34-33-24/h4-9,12,14-16,20-21H,10-11,13H2,1-3H3,(H,38,39)
• InChIKey: MYBOAXMNABOYSE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 116.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 135343915) is 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is Cn1cc(C2CC2c2c(C(=O)O)cnn2-c2cccc(-c3cccc(-n4ncc5c4C(C)(C)CC5)c3)n2)nn1.

What is the InChIKey of 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is MYBOAXMNABOYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-29(2)11-10-18-14-30-36(27(18)29)19-7-4-6-17(12-19)23-8-5-9-25(32-23)37-26(22(15-31-37)28(38)39)21-13-20(21)24-16-35(3)34-33-24/h4-9,12,14-16,20-21H,10-11,13H2,1-3H3,(H,38,39).

What are the key properties of 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 520.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)phenyl]-2-pyridinyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135343915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).