1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide

C21H20Cl2N4O2 — CID 33287131

IUPAC1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H20Cl2N4O2/c1-14-19(20(23)27(25-14)12-15-7-4-3-5-8-15)21(29)26(2)13-18(28)24-17-10-6-9-16(22)11-17/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyITPJSIKPUZYOPB-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.26
Rot. Bonds6

About 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide (PubChem CID 33287131) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
PubChem CID33287131
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H20Cl2N4O2/c1-14-19(20(23)27(25-14)12-15-7-4-3-5-8-15)21(29)26(2)13-18(28)24-17-10-6-9-16(22)11-17/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyITPJSIKPUZYOPB-UHFFFAOYSA-N
XLogP4.26
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 31362530
1-benzyl-N-[2-(benzylamino)-2-oxoethyl]-5-chloro-N,3-dimethylpyrazole-4-carboxamide
CID 154861363
1-benzyl-N-[2-(3-chloroanilino)-2-oxoethyl]-5-ethyl-N-methylpyrazole-4-carboxamide
CID 78873289
1-benzyl-N-[2-(3-chloroanilino)-2-oxoethyl]-N-methylpyrrole-2-carboxamide
CID 55653979
5-chloro-1-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 31929455
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CID 9042502
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237
N-[2-(3-chloroanilino)-2-oxoethyl]-N,6-dimethyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 33287591
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
CID 9376642
N-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-4-phenylmethoxybenzamide
CID 33284692
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 34333420
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide (CID 33287131) is 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
The InChIKey is ITPJSIKPUZYOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-14-19(20(23)27(25-14)12-15-7-4-3-5-8-15)21(29)26(2)13-18(28)24-17-10-6-9-16(22)11-17/h3-11H,12-13H2,1-2H3,(H,24,28).
What are the key properties of 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide has a molecular weight of 431.32 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 33287131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).