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

C34H39N5O4 — CID 126754819

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

1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754819) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754819
• Molecular Formula: C34H39N5O4
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.30
• IUPAC Name: 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C4CCOCC4)nn3)c2)c1)C1CCCCC1
• InChI: InChI=1S/C34H39N5O4/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/h5-6,9-12,17-18,20-23,26,29-30H,2-4,7-8,13-16,19H2,1H3,(H,40,41)/t22-,29?,30?/m0/s1
• InChIKey: MZRLKYUWMGGAAB-MGPCBHFZSA-N
• XLogP: 6.80
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid (CID 126754819) is 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid is C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C4CCOCC4)nn3)c2)c1)C1CCCCC1.

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

The InChIKey is MZRLKYUWMGGAAB-MGPCBHFZSA-N. The full InChI is InChI=1S/C34H39N5O4/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/h5-6,9-12,17-18,20-23,26,29-30H,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-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 581.72 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 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-[2-[1-(oxan-4-yl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).