pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate

C40H53N3O4 — CID 176883454

About pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate

pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 176883454) has the molecular formula C40H53N3O4 and a molecular weight of 639.88 g/mol. Its IUPAC name is pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate
• PubChem CID: 176883454
• Molecular Formula: C40H53N3O4
• Molecular Weight: 639.88 g/mol
• Exact Mass: 639.40
• IUPAC Name: pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate
• SMILES: CCCCCOC(=O)C1(C(=O)NC(c2cccc(-c3cnn(C4CC4)c3)c2)C2CCC(c3ccc(OC)c(C)c3)CC2)CCCCC1
• InChI: InChI=1S/C40H53N3O4/c1-4-5-9-23-47-39(45)40(21-7-6-8-22-40)38(44)42-37(30-15-13-29(14-16-30)32-17-20-36(46-3)28(2)24-32)33-12-10-11-31(25-33)34-26-41-43(27-34)35-18-19-35/h10-12,17,20,24-27,29-30,35,37H,4-9,13-16,18-19,21-23H2,1-3H3,(H,42,44)
• InChIKey: UIZPAPBAEOEUAP-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.88
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?

The IUPAC name of pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate (CID 176883454) is pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate.

What is the SMILES notation for pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?

The canonical SMILES for pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate is CCCCCOC(=O)C1(C(=O)NC(c2cccc(-c3cnn(C4CC4)c3)c2)C2CCC(c3ccc(OC)c(C)c3)CC2)CCCCC1.

What is the InChIKey of pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?

The InChIKey is UIZPAPBAEOEUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O4/c1-4-5-9-23-47-39(45)40(21-7-6-8-22-40)38(44)42-37(30-15-13-29(14-16-30)32-17-20-36(46-3)28(2)24-32)33-12-10-11-31(25-33)34-26-41-43(27-34)35-18-19-35/h10-12,17,20,24-27,29-30,35,37H,4-9,13-16,18-19,21-23H2,1-3H3,(H,42,44).

What are the key properties of pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate?

pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 639.88 g/mol, XLogP of 9.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 1-[[[3-(1-cyclopropylpyrazol-4-yl)phenyl]-[4-(4-methoxy-3-methylphenyl)cyclohexyl]methyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 176883454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).