N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide

C21H22ClN3O — CID 26102988

IUPACN-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22ClN3O/c1-14-18(19(22)25(24-14)17-8-6-5-7-9-17)20(26)23-16-12-10-15(11-13-16)21(2,3)4/h5-13H,1-4H3,(H,23,26)
InChIKeyANIYBEVDNSZVJJ-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.38
Rot. Bonds3

About N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide

N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 26102988) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID26102988
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC NameN-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H22ClN3O/c1-14-18(19(22)25(24-14)17-8-6-5-7-9-17)20(26)23-16-12-10-15(11-13-16)21(2,3)4/h5-13H,1-4H3,(H,23,26)
InChIKeyANIYBEVDNSZVJJ-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

5-chloro-N-[4-(dimethylamino)phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 78776531
5-chloro-N-(3,4-dimethylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 680133
5-chloro-3-methyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3132709
5-chloro-3-methyl-1-phenyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 24682886
N-(4-acetamido-3-methylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 1147396
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
N-(4-acetamidophenyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8701464
5-chloro-N-(3-cyanophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26245567
5-chloro-N-(4-fluoro-3-nitrophenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 94866770
5-amino-N-(4-tert-butylphenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2-oxazole-4-carboxamide
CID 90969827
5-chloro-N-(4-chloro-2-methylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 26114612
5-chloro-3-methyl-N-[3-(methylsulfonylmethyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 60605483

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide (CID 26102988) is N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is ANIYBEVDNSZVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-14-18(19(22)25(24-14)17-8-6-5-7-9-17)20(26)23-16-12-10-15(11-13-16)21(2,3)4/h5-13H,1-4H3,(H,23,26).
What are the key properties of N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide?
N-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide 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-(4-tert-butylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 26102988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).