[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C21H18ClFN2O4 — CID 7690988

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C21H18ClFN2O4/c1-12-18(20(22)25(24-12)16-8-6-15(23)7-9-16)21(27)29-13(2)19(26)14-4-10-17(28-3)11-5-14/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyMLEMMZXHWAPGGC-ZDUSSCGKSA-N
MW416.84 g/mol
LogP4.41
Rot. Bonds6

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 7690988) has the molecular formula C21H18ClFN2O4 and a molecular weight of 416.84 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID7690988
Molecular FormulaC21H18ClFN2O4
Molecular Weight416.84 g/mol
Exact Mass416.09
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1
InChIInChI=1S/C21H18ClFN2O4/c1-12-18(20(22)25(24-12)16-8-6-15(23)7-9-16)21(27)29-13(2)19(26)14-4-10-17(28-3)11-5-14/h4-11,13H,1-3H3/t13-/m0/s1
InChIKeyMLEMMZXHWAPGGC-ZDUSSCGKSA-N
XLogP4.41
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576178
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 42976931
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 46623746
5-chloro-1-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
CID 31240354
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
1-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 51140165
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
1-(4-fluorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117124258
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 8825277
(3,3-dimethyl-2-oxobutyl) 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691012
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913601
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 42925864

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 7690988) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is MLEMMZXHWAPGGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClFN2O4/c1-12-18(20(22)25(24-12)16-8-6-15(23)7-9-16)21(27)29-13(2)19(26)14-4-10-17(28-3)11-5-14/h4-11,13H,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 416.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 7690988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).