N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

C36H43ClN4O4 — CID 42761784

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 42761784) has the molecular formula C36H43ClN4O4 and a molecular weight of 631.22 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
• PubChem CID: 42761784
• Molecular Formula: C36H43ClN4O4
• Molecular Weight: 631.22 g/mol
• Exact Mass: 630.30
• IUPAC Name: N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2cccc(Cl)c2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C36H43ClN4O4/c1-7-35(3,4)26-16-19-33(30(22-26)36(5,6)8-2)45-21-10-9-20-38-34(42)32-24-31(25-14-17-28(18-15-25)41(43)44)39-40(32)29-13-11-12-27(37)23-29/h11-19,22-24H,7-10,20-21H2,1-6H3,(H,38,42)
• InChIKey: WGSBJHLNIXGLTH-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.22
LogP ≤ 5	9.07
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide (CID 42761784) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2cccc(Cl)c2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

The InChIKey is WGSBJHLNIXGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN4O4/c1-7-35(3,4)26-16-19-33(30(22-26)36(5,6)8-2)45-21-10-9-20-38-34(42)32-24-31(25-14-17-28(18-15-25)41(43)44)39-40(32)29-13-11-12-27(37)23-29/h11-19,22-24H,7-10,20-21H2,1-6H3,(H,38,42).

What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide?

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 631.22 g/mol, XLogP of 9.07, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42761784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).