N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C21H21ClN4O2 — CID 55662931

IUPACN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
InChIInChI=1S/C21H21ClN4O2/c1-13-19(14(2)26(24-13)16-8-6-5-7-9-16)20(27)23-15-10-11-18(22)17(12-15)21(28)25(3)4/h5-12H,1-4H3,(H,23,27)
InChIKeyBXBYHTNYTYIVGC-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.10
Rot. Bonds4

About N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 55662931) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID55662931
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
InChIInChI=1S/C21H21ClN4O2/c1-13-19(14(2)26(24-13)16-8-6-5-7-9-16)20(27)23-15-10-11-18(22)17(12-15)21(28)25(3)4/h5-12H,1-4H3,(H,23,27)
InChIKeyBXBYHTNYTYIVGC-UHFFFAOYSA-N
XLogP4.10
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 26245099
N-(4-bromo-3-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9209660
5-chloro-N-(3,4-dimethylphenyl)-3-methyl-1-phenylpyrazole-4-carboxamide
CID 680133
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 24516156
5-chloro-N-[4-(dimethylamino)phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 78776531
N-[3-(2,2-dimethylpropanoylamino)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 55532044
N-(5-chloro-2-methylphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19472297
5-chloro-3-methyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3132709
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477594
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
N-(2-hydroxyphenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19472293
N-(4-acetamido-3-methylphenyl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 1147396

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 55662931) is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1.
What is the InChIKey of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is BXBYHTNYTYIVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-19(14(2)26(24-13)16-8-6-5-7-9-16)20(27)23-15-10-11-18(22)17(12-15)21(28)25(3)4/h5-12H,1-4H3,(H,23,27).
What are the key properties of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 396.88 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55662931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).