methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate

C12H10F2N2O3 — CID 172639789

IUPACmethyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(F)c2OC)n[nH]1
InChIInChI=1S/C12H10F2N2O3/c1-18-11-6(3-4-7(13)10(11)14)8-5-9(16-15-8)12(17)19-2/h3-5H,1-2H3,(H,15,16)
InChIKeySHZXKYKOTHBEBY-UHFFFAOYSA-N
MW268.22 g/mol
LogP2.15
Rot. Bonds3

About methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate

methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate (PubChem CID 172639789) has the molecular formula C12H10F2N2O3 and a molecular weight of 268.22 g/mol. Its IUPAC name is methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
PubChem CID172639789
Molecular FormulaC12H10F2N2O3
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Namemethyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)c(F)c2OC)n[nH]1
InChIInChI=1S/C12H10F2N2O3/c1-18-11-6(3-4-7(13)10(11)14)8-5-9(16-15-8)12(17)19-2/h3-5H,1-2H3,(H,15,16)
InChIKeySHZXKYKOTHBEBY-UHFFFAOYSA-N
XLogP2.15
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 96830063
methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82635283
methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 718672
methyl 3-(5-fluoro-2-methyl-4-pyridinyl)-1H-pyrazole-5-carboxylate
CID 163295198
3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117474782
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
3-(5-ethyl-2-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117340012
methyl 3-(3,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 154024628
3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495825
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
methyl 5,6-difluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 53429425
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate (CID 172639789) is methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2ccc(F)c(F)c2OC)n[nH]1.
What is the InChIKey of methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is SHZXKYKOTHBEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3/c1-18-11-6(3-4-7(13)10(11)14)8-5-9(16-15-8)12(17)19-2/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate?
methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 268.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 172639789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).