4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide

C27H26ClN3O — CID 46087774

IUPAC4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide
SMILESCc1ccc(-n2nc(-c3ccc(Cl)cc3)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H26ClN3O/c1-18-5-15-23(16-6-18)31-25(17-24(30-31)19-9-13-22(28)14-10-19)29-26(32)20-7-11-21(12-8-20)27(2,3)4/h5-17H,1-4H3,(H,29,32)
InChIKeyPBHIIRKFLWTKJR-UHFFFAOYSA-N
MW443.98 g/mol
LogP7.05
Rot. Bonds4

About 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide

4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide (PubChem CID 46087774) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide
PubChem CID46087774
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide
SMILESCc1ccc(-n2nc(-c3ccc(Cl)cc3)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H26ClN3O/c1-18-5-15-23(16-6-18)31-25(17-24(30-31)19-9-13-22(28)14-10-19)29-26(32)20-7-11-21(12-8-20)27(2,3)4/h5-17H,1-4H3,(H,29,32)
InChIKeyPBHIIRKFLWTKJR-UHFFFAOYSA-N
XLogP7.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 46088027
4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46087927
3-chloro-N-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]benzamide
CID 46088099
4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5091780
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
4-tert-butyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5007757
3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide
CID 11750662
3,5-dichloro-N-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46088105
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 42732663
4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147
4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
CID 2323868
2-chloro-4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46088054

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide (CID 46087774) is 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide is Cc1ccc(-n2nc(-c3ccc(Cl)cc3)cc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide?
The InChIKey is PBHIIRKFLWTKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-18-5-15-23(16-6-18)31-25(17-24(30-31)19-9-13-22(28)14-10-19)29-26(32)20-7-11-21(12-8-20)27(2,3)4/h5-17H,1-4H3,(H,29,32).
What are the key properties of 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide?
4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide has a molecular weight of 443.98 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 46087774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).