[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C19H14ClF2N3O3 — CID 42112516

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C19H14ClF2N3O3/c20-17-4-2-1-3-12(17)9-25-10-13(8-23-25)19(27)28-11-18(26)24-16-6-14(21)5-15(22)7-16/h1-8,10H,9,11H2,(H,24,26)
InChIKeyMEEVXOUVLWJPBA-UHFFFAOYSA-N
MW405.79 g/mol
LogP3.66
Rot. Bonds6

About [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 42112516) has the molecular formula C19H14ClF2N3O3 and a molecular weight of 405.79 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID42112516
Molecular FormulaC19H14ClF2N3O3
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESO=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C19H14ClF2N3O3/c20-17-4-2-1-3-12(17)9-25-10-13(8-23-25)19(27)28-11-18(26)24-16-6-14(21)5-15(22)7-16/h1-8,10H,9,11H2,(H,24,26)
InChIKeyMEEVXOUVLWJPBA-UHFFFAOYSA-N
XLogP3.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494605
[2-(cycloheptylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494892
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33497901
2-(4-chlorophenoxy)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19397606
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide
CID 34391952
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 18169852
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42004693

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 42112516) is [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is O=C(COC(=O)c1cnn(Cc2ccccc2Cl)c1)Nc1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is MEEVXOUVLWJPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O3/c20-17-4-2-1-3-12(17)9-25-10-13(8-23-25)19(27)28-11-18(26)24-16-6-14(21)5-15(22)7-16/h1-8,10H,9,11H2,(H,24,26).
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
[2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 405.79 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 42112516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).