[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate

C19H14ClF2N3O3 — CID 7951404

IUPAC[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H14ClF2N3O3/c1-25-17(9-16(24-25)11-2-4-12(20)5-3-11)23-18(26)10-28-19(27)14-7-6-13(21)8-15(14)22/h2-9H,10H2,1H3,(H,23,26)
InChIKeyRIZCYWZOXLTEGE-UHFFFAOYSA-N
MW405.79 g/mol
LogP3.81
Rot. Bonds5

About [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 7951404) has the molecular formula C19H14ClF2N3O3 and a molecular weight of 405.79 g/mol. Its IUPAC name is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID7951404
Molecular FormulaC19H14ClF2N3O3
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Name[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESCn1nc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H14ClF2N3O3/c1-25-17(9-16(24-25)11-2-4-12(20)5-3-11)23-18(26)10-28-19(27)14-7-6-13(21)8-15(14)22/h2-9H,10H2,1H3,(H,23,26)
InChIKeyRIZCYWZOXLTEGE-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(4-Chlorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-chlorobenzoate
CID 2316223
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426
Ethyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylate
CID 154637010
[2-[(3-Tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] benzoate
CID 4803443
[2-[(2,5-Dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 41761153
2-(5-Benzamido-3-methylpyrazol-1-yl)ethyl benzoate
CID 2320463
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-3-fluorobenzamide
CID 21105222
Benzyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
CID 68895348
Cyclopentyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276882
Benzyl 1-(2-amino-1-methoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69276896
Benzyl 1-carbamoyl-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277456
Cyclohexyl 1-(2-amino-1-ethoxy-2-oxoethyl)-5-[(2-chloro-4,5-difluorobenzoyl)amino]pyrazole-3-carboxylate
CID 69277509

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate (CID 7951404) is [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate is Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)COC(=O)c1ccc(F)cc1F.
What is the InChIKey of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is RIZCYWZOXLTEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O3/c1-25-17(9-16(24-25)11-2-4-12(20)5-3-11)23-18(26)10-28-19(27)14-7-6-13(21)8-15(14)22/h2-9H,10H2,1H3,(H,23,26).
What are the key properties of [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 405.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 7951404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).