1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid

C34H41N5O4 — CID 129025256

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

1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 129025256) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 129025256
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3C3=CN(C4CCOCC4)NN3)c2)c1)C1CCCCC1
• InChI: InChI=1S/C34H41N5O4/c1-22(23-7-3-2-4-8-23)43-28-12-6-10-25(18-28)24-9-5-11-27(17-24)39-33(31(20-35-39)34(40)41)30-19-29(30)32-21-38(37-36-32)26-13-15-42-16-14-26/h5-6,9-12,17-18,20-23,26,29-30,36-37H,2-4,7-8,13-16,19H2,1H3,(H,40,41)/t22-,29+,30+/m0/s1
• InChIKey: JQHVCDBZJNEJJP-XOHQIPOJSA-N
• XLogP: 6.03
• TPSA: 100.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid (CID 129025256) is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid is C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3C3=CN(C4CCOCC4)NN3)c2)c1)C1CCCCC1.

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

The InChIKey is JQHVCDBZJNEJJP-XOHQIPOJSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-22(23-7-3-2-4-8-23)43-28-12-6-10-25(18-28)24-9-5-11-27(17-24)39-33(31(20-35-39)34(40)41)30-19-29(30)32-21-38(37-36-32)26-13-15-42-16-14-26/h5-6,9-12,17-18,20-23,26,29-30,36-37H,2-4,7-8,13-16,19H2,1H3,(H,40,41)/t22-,29+,30+/m0/s1.

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

1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 583.73 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-[3-(oxan-4-yl)-1,2-dihydrotriazol-5-yl]cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 129025256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).