[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

C14H11ClF3N3O3 — CID 135371542

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESNc1c(C(=O)OCC(=O)c2ccccc2Cl)cnn1CC(F)(F)F
InChIInChI=1S/C14H11ClF3N3O3/c15-10-4-2-1-3-8(10)11(22)6-24-13(23)9-5-20-21(12(9)19)7-14(16,17)18/h1-5H,6-7,19H2
InChIKeyFZAWBKZTQGLALZ-UHFFFAOYSA-N
MW361.71 g/mol
LogP2.72
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (PubChem CID 135371542) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
PubChem CID135371542
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate
SMILESNc1c(C(=O)OCC(=O)c2ccccc2Cl)cnn1CC(F)(F)F
InChIInChI=1S/C14H11ClF3N3O3/c15-10-4-2-1-3-8(10)11(22)6-24-13(23)9-5-20-21(12(9)19)7-14(16,17)18/h1-5H,6-7,19H2
InChIKeyFZAWBKZTQGLALZ-UHFFFAOYSA-N
XLogP2.72
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135371295
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
[2-(2-chlorophenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 2066331
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorobenzoate
CID 1474461
[2-(2-chlorophenyl)-2-oxoethyl] 1,3-dimethyl-4-nitropyrazole-5-carboxylate
CID 153408781
(5-amino-1-methylpyrazol-4-yl)-(2-chlorophenyl)methanone
CID 65360377
[2-(2-chlorophenyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126191212
ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
trifluorosilylmethyl 2-chlorobenzoate
CID 12603930
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chlorobenzoate
CID 2096696

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate (CID 135371542) is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is Nc1c(C(=O)OCC(=O)c2ccccc2Cl)cnn1CC(F)(F)F.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
The InChIKey is FZAWBKZTQGLALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c15-10-4-2-1-3-8(10)11(22)6-24-13(23)9-5-20-21(12(9)19)7-14(16,17)18/h1-5H,6-7,19H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate has a molecular weight of 361.71 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135371542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).