1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C28H33N7O2 — CID 135124356

About 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 135124356) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 135124356
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(Cn3ccnc3CC3CCCCCC3)c2)nn1
• InChI: InChI=1S/C28H33N7O2/c1-33-18-25(31-32-33)22-15-23(22)27-24(28(36)37)16-30-35(27)21-10-6-9-20(13-21)17-34-12-11-29-26(34)14-19-7-4-2-3-5-8-19/h6,9-13,16,18-19,22-23H,2-5,7-8,14-15,17H2,1H3,(H,36,37)/t22-,23-/m1/s1
• InChIKey: PZTTYYRWIGIGDZ-DHIUTWEWSA-N
• XLogP: 4.73
• TPSA: 103.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 135124356) is 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is Cn1cc([C@@H]2C[C@H]2c2c(C(=O)O)cnn2-c2cccc(Cn3ccnc3CC3CCCCCC3)c2)nn1.

What is the InChIKey of 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is PZTTYYRWIGIGDZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-33-18-25(31-32-33)22-15-23(22)27-24(28(36)37)16-30-35(27)21-10-6-9-20(13-21)17-34-12-11-29-26(34)14-19-7-4-2-3-5-8-19/h6,9-13,16,18-19,22-23H,2-5,7-8,14-15,17H2,1H3,(H,36,37)/t22-,23-/m1/s1.

What are the key properties of 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 499.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135124356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).