4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide

C38H39N3O2 — CID 67173269

IUPAC4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide
SMILESCCCCc1ccc(C(=O)N(C(=O)c2ccc(CCCC)cc2)c2cc(-c3ccccc3)nn2-c2ccccc2C)cc1
InChIInChI=1S/C38H39N3O2/c1-4-6-14-29-19-23-32(24-20-29)37(42)40(38(43)33-25-21-30(22-26-33)15-7-5-2)36-27-34(31-16-9-8-10-17-31)39-41(36)35-18-12-11-13-28(35)3/h8-13,16-27H,4-7,14-15H2,1-3H3
InChIKeyRIEKRUFMUVSNKE-UHFFFAOYSA-N
MW569.75 g/mol
LogP9.02
Rot. Bonds11

About 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide

4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide (PubChem CID 67173269) has the molecular formula C38H39N3O2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide
PubChem CID67173269
Molecular FormulaC38H39N3O2
Molecular Weight569.75 g/mol
Exact Mass569.30
IUPAC Name4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide
SMILESCCCCc1ccc(C(=O)N(C(=O)c2ccc(CCCC)cc2)c2cc(-c3ccccc3)nn2-c2ccccc2C)cc1
InChIInChI=1S/C38H39N3O2/c1-4-6-14-29-19-23-32(24-20-29)37(42)40(38(43)33-25-21-30(22-26-33)15-7-5-2)36-27-34(31-16-9-8-10-17-31)39-41(36)35-18-12-11-13-28(35)3/h8-13,16-27H,4-7,14-15H2,1-3H3
InChIKeyRIEKRUFMUVSNKE-UHFFFAOYSA-N
XLogP9.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.75
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide?
The IUPAC name of 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide (CID 67173269) is 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide is CCCCc1ccc(C(=O)N(C(=O)c2ccc(CCCC)cc2)c2cc(-c3ccccc3)nn2-c2ccccc2C)cc1.
What is the InChIKey of 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide?
The InChIKey is RIEKRUFMUVSNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O2/c1-4-6-14-29-19-23-32(24-20-29)37(42)40(38(43)33-25-21-30(22-26-33)15-7-5-2)36-27-34(31-16-9-8-10-17-31)39-41(36)35-18-12-11-13-28(35)3/h8-13,16-27H,4-7,14-15H2,1-3H3.
What are the key properties of 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide?
4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide has a molecular weight of 569.75 g/mol, XLogP of 9.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 67173269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).