[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C19H24ClN3O3 — CID 27935310

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-12(2)10-23-14(4)17(13(3)22-23)9-19(25)26-11-18(24)21-16-7-5-6-15(20)8-16/h5-8,12H,9-11H2,1-4H3,(H,21,24)
InChIKeyTUVUYBVOMUCEFQ-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.53
Rot. Bonds7

About [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 27935310) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID27935310
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H24ClN3O3/c1-12(2)10-23-14(4)17(13(3)22-23)9-19(25)26-11-18(24)21-16-7-5-6-15(20)8-16/h5-8,12H,9-11H2,1-4H3,(H,21,24)
InChIKeyTUVUYBVOMUCEFQ-UHFFFAOYSA-N
XLogP3.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]oxyacetyl]amino]benzoate
CID 27935319
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935324
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 43647452
N-[3-[(dimethylamino)methyl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 86932013
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 55481155
3-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]benzamide
CID 51237592
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904227
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
[2-(3-chloroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782929
2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425475
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-ethylphenyl)propanamide
CID 8530903

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 27935310) is [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is TUVUYBVOMUCEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-12(2)10-23-14(4)17(13(3)22-23)9-19(25)26-11-18(24)21-16-7-5-6-15(20)8-16/h5-8,12H,9-11H2,1-4H3,(H,21,24).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 377.87 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 27935310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).