[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C22H20ClFN2O4 — CID 46814732

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1F
InChIInChI=1S/C22H20ClFN2O4/c1-13-4-6-15(7-5-13)11-26-21(23)20(14(2)25-26)22(28)30-12-18(27)16-8-9-19(29-3)17(24)10-16/h4-10H,11-12H2,1-3H3
InChIKeyXRNPICIKLJHHQF-UHFFFAOYSA-N
MW430.86 g/mol
LogP4.39
Rot. Bonds7

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 46814732) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID46814732
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1F
InChIInChI=1S/C22H20ClFN2O4/c1-13-4-6-15(7-5-13)11-26-21(23)20(14(2)25-26)22(28)30-12-18(27)16-8-9-19(29-3)17(24)10-16/h4-10H,11-12H2,1-3H3
InChIKeyXRNPICIKLJHHQF-UHFFFAOYSA-N
XLogP4.39
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7489185
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 55469057
(2-fluorophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355685
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690840
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 55356022
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690671
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-iodobenzoate
CID 31981645

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 46814732) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is COc1ccc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is XRNPICIKLJHHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c1-13-4-6-15(7-5-13)11-26-21(23)20(14(2)25-26)22(28)30-12-18(27)16-8-9-19(29-3)17(24)10-16/h4-10H,11-12H2,1-3H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 430.86 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46814732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).