N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide

C21H22ClN3O — CID 42730580

IUPACN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O/c1-14-8-5-6-11-17(14)25-19(13-18(24-25)21(2,3)4)23-20(26)15-9-7-10-16(22)12-15/h5-13H,1-4H3,(H,23,26)
InChIKeyKKODQEYBGMMVKU-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.38
Rot. Bonds3

About N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide

N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide (PubChem CID 42730580) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide
PubChem CID42730580
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC NameN-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN3O/c1-14-8-5-6-11-17(14)25-19(13-18(24-25)21(2,3)4)23-20(26)15-9-7-10-16(22)12-15/h5-13H,1-4H3,(H,23,26)
InChIKeyKKODQEYBGMMVKU-UHFFFAOYSA-N
XLogP5.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-3-chlorobenzamide
CID 42730542
4-butyl-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]benzamide
CID 42730573
N-[3-tert-butyl-1-(2,5-dichlorophenyl)pyrazol-5-yl]-3-cyanobenzamide
CID 24720499
N-[1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 3979358
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 4650661
phenyl N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]carbamate
CID 66876623
N-[2-[[3-tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-chloro-N-propylbenzamide
CID 42732379
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 42735964
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 770939
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2,2-dimethylpropanamide
CID 42731375
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 42732928
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 1052142

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
The IUPAC name of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide (CID 42730580) is N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
The InChIKey is KKODQEYBGMMVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-14-8-5-6-11-17(14)25-19(13-18(24-25)21(2,3)4)23-20(26)15-9-7-10-16(22)12-15/h5-13H,1-4H3,(H,23,26).
What are the key properties of N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide?
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide has a molecular weight of 367.88 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-3-chlorobenzamide is sourced from PubChem (CID 42730580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).