4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

C36H47N3O4 — CID 146510645

About 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 146510645) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 146510645
• Molecular Formula: C36H47N3O4
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.36
• IUPAC Name: 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(C2CCC(CN(C(=O)C3CCC(C(=O)O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C
• InChI: InChI=1S/C36H47N3O4/c1-24-19-30(17-18-33(24)43-5)26-11-9-25(10-12-26)22-38(34(40)27-13-15-28(16-14-27)35(41)42)32-8-6-7-29(20-32)31-21-37-39(23-31)36(2,3)4/h6-8,17-21,23,25-28H,9-16,22H2,1-5H3,(H,41,42)
• InChIKey: DPRRRZOKKFXJBE-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 146510645) is 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is COc1ccc(C2CCC(CN(C(=O)C3CCC(C(=O)O)CC3)c3cccc(-c4cnn(C(C)(C)C)c4)c3)CC2)cc1C.

What is the InChIKey of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is DPRRRZOKKFXJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-24-19-30(17-18-33(24)43-5)26-11-9-25(10-12-26)22-38(34(40)27-13-15-28(16-14-27)35(41)42)32-8-6-7-29(20-32)31-21-37-39(23-31)36(2,3)4/h6-8,17-21,23,25-28H,9-16,22H2,1-5H3,(H,41,42).

What are the key properties of 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?

4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 585.79 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(1-tert-butylpyrazol-4-yl)phenyl]-[[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146510645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).