[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

C21H20ClN3O3 — CID 16502125

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2)c(C)c1Cl
InChIInChI=1S/C21H20ClN3O3/c1-14-20(22)15(2)25(23-14)18-11-9-16(10-12-18)21(27)28-13-19(26)24(3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyUTTJQVOUZYIICA-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.96
Rot. Bonds5

About [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate

[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 16502125) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID16502125
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1nn(-c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2)c(C)c1Cl
InChIInChI=1S/C21H20ClN3O3/c1-14-20(22)15(2)25(23-14)18-11-9-16(10-12-18)21(27)28-13-19(26)24(3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyUTTJQVOUZYIICA-UHFFFAOYSA-N
XLogP3.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 18074468
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502091
[2-(N-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519333
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methyl-N-phenylbenzamide
CID 142429119
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-phenylmethoxybenzamide
CID 26179891
[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588675
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502089
[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 55398511
[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 71823629
[2-(N-methylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952974
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methoxyphenyl)-N-methylbenzamide
CID 55886724
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074543

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate (CID 16502125) is [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is Cc1nn(-c2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2)c(C)c1Cl.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is UTTJQVOUZYIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-14-20(22)15(2)25(23-14)18-11-9-16(10-12-18)21(27)28-13-19(26)24(3)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate?
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 397.86 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 16502125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).