(2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

C13H12F2N2O3 — CID 171665773

IUPAC(2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCOc1ccccc1OC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C13H12F2N2O3/c1-17-7-8(11(16-17)12(14)15)13(18)20-10-6-4-3-5-9(10)19-2/h3-7,12H,1-2H3
InChIKeyQRUOSQUWOBYPPB-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.59
Rot. Bonds4

About (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate

(2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 171665773) has the molecular formula C13H12F2N2O3 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
PubChem CID171665773
Molecular FormulaC13H12F2N2O3
Molecular Weight282.25 g/mol
Exact Mass282.08
IUPAC Name(2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
SMILESCOc1ccccc1OC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C13H12F2N2O3/c1-17-7-8(11(16-17)12(14)15)13(18)20-10-6-4-3-5-9(10)19-2/h3-7,12H,1-2H3
InChIKeyQRUOSQUWOBYPPB-UHFFFAOYSA-N
XLogP2.59
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-methoxyphenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1489945
2,3-dimethylphenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1489947
Ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 13812946
Ethyl 1-(4-ethoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134909970
[2-(Trifluoromethylsulfonyloxy)-3-trimethylsilylphenyl] 1-methylpyrazole-4-carboxylate
CID 135030470
4-cyanophenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 3697073
2,4-difluorophenyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 3749327
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 40108108
(4-Fluoro-2-methylphenyl) 1,3-dimethylpyrazole-4-carboxylate
CID 91659893
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 95124358
Ethyl 1-(2-methoxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 17939943
Ethyl 5-Methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 22267666

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate (CID 171665773) is (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is COc1ccccc1OC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is QRUOSQUWOBYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O3/c1-17-7-8(11(16-17)12(14)15)13(18)20-10-6-4-3-5-9(10)19-2/h3-7,12H,1-2H3.
What are the key properties of (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate?
(2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 282.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 171665773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).