1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

C13H10FN3O2 — CID 107118637

IUPAC1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(C#N)c2F)cc1C(=O)O
InChIInChI=1S/C13H10FN3O2/c1-8-11(13(18)19)7-17(16-8)6-10-4-2-3-9(5-15)12(10)14/h2-4,7H,6H2,1H3,(H,18,19)
InChIKeyRVZAWGYJVHVNLI-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.95
Rot. Bonds3

About 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid

1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 107118637) has the molecular formula C13H10FN3O2 and a molecular weight of 259.24 g/mol. Its IUPAC name is 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
PubChem CID107118637
Molecular FormulaC13H10FN3O2
Molecular Weight259.24 g/mol
Exact Mass259.08
IUPAC Name1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(C#N)c2F)cc1C(=O)O
InChIInChI=1S/C13H10FN3O2/c1-8-11(13(18)19)7-17(16-8)6-10-4-2-3-9(5-15)12(10)14/h2-4,7H,6H2,1H3,(H,18,19)
InChIKeyRVZAWGYJVHVNLI-UHFFFAOYSA-N
XLogP1.95
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 103912299
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 107118631
3-[(4-chloropyrazol-1-yl)methyl]-2-fluorobenzonitrile
CID 103912311
2-[4-[(3-cyano-2-fluorophenyl)methoxy]phenyl]-4-methylpyrimidine-5-carboxylic acid
CID 175129325
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
1-(3-bromo-4-cyano-2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 107539648
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
CID 122171724

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid (CID 107118637) is 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2cccc(C#N)c2F)cc1C(=O)O.
What is the InChIKey of 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is RVZAWGYJVHVNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O2/c1-8-11(13(18)19)7-17(16-8)6-10-4-2-3-9(5-15)12(10)14/h2-4,7H,6H2,1H3,(H,18,19).
What are the key properties of 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid?
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 259.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107118637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).