1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C30H33N5O4 — CID 139351745

About 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 139351745) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 139351745
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: COC1CCC(COc2cccc(-c3cccc(-n4ncc(C(=O)O)c4[C@H]4C[C@@H]4c4cn(C)nn4)c3)c2)CC1
• InChI: InChI=1S/C30H33N5O4/c1-34-17-28(32-33-34)25-15-26(25)29-27(30(36)37)16-31-35(29)22-7-3-5-20(13-22)21-6-4-8-24(14-21)39-18-19-9-11-23(38-2)12-10-19/h3-8,13-14,16-17,19,23,25-26H,9-12,15,18H2,1-2H3,(H,36,37)/t19?,23?,25-,26-/m0/s1
• InChIKey: LPAHGASIUQZGSV-PDYCKMPASA-N
• XLogP: 5.22
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 139351745) is 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is COC1CCC(COc2cccc(-c3cccc(-n4ncc(C(=O)O)c4[C@H]4C[C@@H]4c4cn(C)nn4)c3)c2)CC1.

What is the InChIKey of 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is LPAHGASIUQZGSV-PDYCKMPASA-N. The full InChI is InChI=1S/C30H33N5O4/c1-34-17-28(32-33-34)25-15-26(25)29-27(30(36)37)16-31-35(29)22-7-3-5-20(13-22)21-6-4-8-24(14-21)39-18-19-9-11-23(38-2)12-10-19/h3-8,13-14,16-17,19,23,25-26H,9-12,15,18H2,1-2H3,(H,36,37)/t19?,23?,25-,26-/m0/s1.

What are the key properties of 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 527.63 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 139351745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).