3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid

C12H12FN3O2 — CID 135371438

IUPAC3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(N)c(C(=O)O)c1Cc1ccccc1F
InChIInChI=1S/C12H12FN3O2/c1-16-9(10(12(17)18)11(14)15-16)6-7-4-2-3-5-8(7)13/h2-5H,6H2,1H3,(H2,14,15)(H,17,18)
InChIKeyJGQYQWNLOWUOGO-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.43
Rot. Bonds3

About 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid

3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 135371438) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID135371438
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(N)c(C(=O)O)c1Cc1ccccc1F
InChIInChI=1S/C12H12FN3O2/c1-16-9(10(12(17)18)11(14)15-16)6-7-4-2-3-5-8(7)13/h2-5H,6H2,1H3,(H2,14,15)(H,17,18)
InChIKeyJGQYQWNLOWUOGO-UHFFFAOYSA-N
XLogP1.43
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
CID 135371275
ethyl 4-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 58374879
6-(2-chlorophenyl)-3-[(2-fluorophenyl)methyl]-5-hydroxy-2-methyl-7H-pyrazolo[3,4-b]pyridin-4-one
CID 137303515
2-fluoro-6-[(1-methylbenzimidazol-2-yl)methyl]benzoic acid
CID 114560340
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
4-amino-6-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-5-carboxylic acid
CID 123321161
3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
CID 115093064
5-(2-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylic acid
CID 105494099
2-(7-fluoro-2-methylindazol-3-yl)acetic acid
CID 84722582
4-amino-3-ethyl-N-[2-(2-fluorophenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 66123361
methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 168911179
5-amino-3-ethyl-1-(2-fluorophenyl)pyrazole-4-carboxylic acid
CID 91231371

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 135371438) is 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1nc(N)c(C(=O)O)c1Cc1ccccc1F.
What is the InChIKey of 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is JGQYQWNLOWUOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-9(10(12(17)18)11(14)15-16)6-7-4-2-3-5-8(7)13/h2-5H,6H2,1H3,(H2,14,15)(H,17,18).
What are the key properties of 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid?
3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 135371438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).