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

C21H19Cl3N4O2 — CID 31362530

IUPAC1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl3N4O2/c1-13-19(20(24)28(26-13)11-14-6-4-3-5-7-14)21(30)27(2)12-18(29)25-15-8-9-16(22)17(23)10-15/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeySSCXXRSFVZQFAN-UHFFFAOYSA-N
MW465.77 g/mol
LogP4.91
Rot. Bonds6

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

1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide (PubChem CID 31362530) has the molecular formula C21H19Cl3N4O2 and a molecular weight of 465.77 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
PubChem CID31362530
Molecular FormulaC21H19Cl3N4O2
Molecular Weight465.77 g/mol
Exact Mass464.06
IUPAC Name1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl3N4O2/c1-13-19(20(24)28(26-13)11-14-6-4-3-5-7-14)21(30)27(2)12-18(29)25-15-8-9-16(22)17(23)10-15/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeySSCXXRSFVZQFAN-UHFFFAOYSA-N
XLogP4.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.77
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-5-chloro-N-[2-(3-chloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 33287131
1-benzyl-N-[2-(benzylamino)-2-oxoethyl]-5-chloro-N,3-dimethylpyrazole-4-carboxamide
CID 154861363
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956
5-chloro-1-[(2-chlorophenyl)methyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 31929455
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 31182814
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 39858414
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 31182781
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 35986859

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide (CID 31362530) is 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
The InChIKey is SSCXXRSFVZQFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N4O2/c1-13-19(20(24)28(26-13)11-14-6-4-3-5-7-14)21(30)27(2)12-18(29)25-15-8-9-16(22)17(23)10-15/h3-10H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide has a molecular weight of 465.77 g/mol, XLogP of 4.91, 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-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 31362530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).