1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide

C20H17Cl3N4O2 — CID 34391952

IUPAC1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C20H17Cl3N4O2/c1-26(12-19(28)25-15-6-7-17(22)18(23)8-15)20(29)14-9-24-27(11-14)10-13-4-2-3-5-16(13)21/h2-9,11H,10,12H2,1H3,(H,25,28)
InChIKeyVEOYLJALBNQFCK-UHFFFAOYSA-N
MW451.74 g/mol
LogP4.60
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide (PubChem CID 34391952) has the molecular formula C20H17Cl3N4O2 and a molecular weight of 451.74 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide
PubChem CID34391952
Molecular FormulaC20H17Cl3N4O2
Molecular Weight451.74 g/mol
Exact Mass450.04
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C20H17Cl3N4O2/c1-26(12-19(28)25-15-6-7-17(22)18(23)8-15)20(29)14-9-24-27(11-14)10-13-4-2-3-5-16(13)21/h2-9,11H,10,12H2,1H3,(H,25,28)
InChIKeyVEOYLJALBNQFCK-UHFFFAOYSA-N
XLogP4.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.74
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7718956
N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 134016077
N-(3-amino-2,2-dimethylpropyl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 119656188
1-[(2-chlorophenyl)methyl]-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 17476630
N-(2-anilino-2-oxoethyl)-1-(2-chlorophenyl)-N-methylpyrazole-4-carboxamide
CID 49160152
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-iodo-N-methylbenzamide
CID 31182819
1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
CID 38077636
4-(carbamoylamino)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylbenzamide
CID 30091289
1-[(2-chlorophenyl)methyl]-N-[4-(2,2-dimethylpropanoylamino)phenyl]pyrazole-4-carboxamide
CID 24641718
1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrazole-4-carboxamide
CID 51272609
N-[4-chloro-3-(cyclohexylcarbamoyl)phenyl]-1-[(2-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 55906262
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide (CID 34391952) is 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide?
The InChIKey is VEOYLJALBNQFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O2/c1-26(12-19(28)25-15-6-7-17(22)18(23)8-15)20(29)14-9-24-27(11-14)10-13-4-2-3-5-16(13)21/h2-9,11H,10,12H2,1H3,(H,25,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 451.74 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 34391952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).