1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid

C33H38N6O3 — CID 135343946

About 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 135343946) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 135343946
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: CC(Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C4CN(C)C4)nn3)c2)c1)C1CCCCC1
• InChI: InChI=1S/C33H38N6O3/c1-21(22-8-4-3-5-9-22)42-27-13-7-11-24(15-27)23-10-6-12-25(14-23)39-32(30(17-34-39)33(40)41)29-16-28(29)31-20-38(36-35-31)26-18-37(2)19-26/h6-7,10-15,17,20-22,26,28-29H,3-5,8-9,16,18-19H2,1-2H3,(H,40,41)/t21?,28-,29-/m1/s1
• InChIKey: VVPWZPUNQSAZEQ-FNBNAARFSA-N
• XLogP: 5.93
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid (CID 135343946) is 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid is CC(Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C4CN(C)C4)nn3)c2)c1)C1CCCCC1.

What is the InChIKey of 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is VVPWZPUNQSAZEQ-FNBNAARFSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-21(22-8-4-3-5-9-22)42-27-13-7-11-24(15-27)23-10-6-12-25(14-23)39-32(30(17-34-39)33(40)41)29-16-28(29)31-20-38(36-35-31)26-18-37(2)19-26/h6-7,10-15,17,20-22,26,28-29H,3-5,8-9,16,18-19H2,1-2H3,(H,40,41)/t21?,28-,29-/m1/s1.

What are the key properties of 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 566.71 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(1-cyclohexylethoxy)phenyl]phenyl]-5-[(1R,2R)-2-[1-(1-methylazetidin-3-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135343946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).