3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid

C12H11FN2O2 — CID 115093000

IUPAC3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(Cc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-15-11(12(16)17)7-10(14-15)6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyNVRAYQONROLZCL-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.85
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid

3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 115093000) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID115093000
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(Cc2cccc(F)c2)cc1C(=O)O
InChIInChI=1S/C12H11FN2O2/c1-15-11(12(16)17)7-10(14-15)6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyNVRAYQONROLZCL-UHFFFAOYSA-N
XLogP1.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)methyl]-1-methylpyrazol-5-amine
CID 115092972
3-[(3-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117142753
1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
CID 117215995
(3-ethyl-1-methylpyrazol-5-yl)-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 136558207
4-[(3-fluorophenyl)methyl]-3-methyl-2-sulfanylidene-1H-imidazole-5-carboxylic acid
CID 117224952
[2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 110119644
[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 124994682
5-[(3-fluorophenyl)methyl]-1-methyl-2-methylsulfanylimidazole-4-carboxylic acid
CID 117224893
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
[2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 110120909
3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid
CID 104572725

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid (CID 115093000) is 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(Cc2cccc(F)c2)cc1C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is NVRAYQONROLZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-15-11(12(16)17)7-10(14-15)6-8-3-2-4-9(13)5-8/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid?
3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 115093000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).