methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate

C12H10ClFN2O2 — CID 79150154

IUPACmethyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C12H10ClFN2O2/c1-7-5-11(12(17)18-2)15-16(7)8-3-4-9(13)10(14)6-8/h3-6H,1-2H3
InChIKeyWHIQPVSPSSHPNK-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.76
Rot. Bonds2

About methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate

methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate (PubChem CID 79150154) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
PubChem CID79150154
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Namemethyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)n(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C12H10ClFN2O2/c1-7-5-11(12(17)18-2)15-16(7)8-3-4-9(13)10(14)6-8/h3-6H,1-2H3
InChIKeyWHIQPVSPSSHPNK-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
methyl 5-chloro-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 14399715
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102809174
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
methyl 1-(4-chloro-3-fluorophenyl)-3-cyclopentylpyrazolo[4,3-b]pyridine-5-carboxylate
CID 163389803
dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
methyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-(ethylamino)pyrazole-4-carboxylate
CID 102809172
methyl 5-methyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylate
CID 55120572
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
N-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373118
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate (CID 79150154) is methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate is COC(=O)c1cc(C)n(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
The InChIKey is WHIQPVSPSSHPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-7-5-11(12(17)18-2)15-16(7)8-3-4-9(13)10(14)6-8/h3-6H,1-2H3.
What are the key properties of methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate?
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate has a molecular weight of 268.68 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 79150154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).