[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate

C19H15ClFN3O3 — CID 135371307

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c(N)c1C(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C19H15ClFN3O3/c1-11-17(18(22)24(23-11)13-6-4-5-12(21)9-13)19(26)27-10-16(25)14-7-2-3-8-15(14)20/h2-9H,10,22H2,1H3
InChIKeyVOWOYEKJQWQXTI-UHFFFAOYSA-N
MW387.80 g/mol
LogP3.60
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 135371307) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID135371307
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c(N)c1C(=O)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C19H15ClFN3O3/c1-11-17(18(22)24(23-11)13-6-4-5-12(21)9-13)19(26)27-10-16(25)14-7-2-3-8-15(14)20/h2-9H,10,22H2,1H3
InChIKeyVOWOYEKJQWQXTI-UHFFFAOYSA-N
XLogP3.60
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-6-(4-chlorophenyl)-7-methyl-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 1214727
methyl 2-{[3-tert-butyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}-4-fluorobenzoate
CID 58958586
Methyl-2-{[1-(2,5-difluorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286208
Methyl-2-{[1-(3-fluoro-2-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286238
Methyl 5-chloro-2-[[4-iodo-2-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzoate
CID 59286306
Methyl-2-{[1-(2-fluoro-6-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286307
Methyl-2-{[1-(2,4-difluorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286324
Methyl 5-chloro-2-[[2-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzoate
CID 59286342
Methyl-2-{[1-(4-fluoro-2-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286345
Ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate
CID 67272992
Methyl 5-chloro-2-[[4-ethyl-1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoate
CID 91545192
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 135371307) is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2cccc(F)c2)c(N)c1C(=O)OCC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is VOWOYEKJQWQXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c1-11-17(18(22)24(23-11)13-6-4-5-12(21)9-13)19(26)27-10-16(25)14-7-2-3-8-15(14)20/h2-9H,10,22H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 387.80 g/mol, XLogP of 3.60, 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-(3-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135371307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).