4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid

C12H12FN3O2 — CID 19624713

IUPAC4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NCc2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C12H12FN3O2/c1-16-11(12(17)18)10(7-15-16)14-6-8-3-2-4-9(13)5-8/h2-5,7,14H,6H2,1H3,(H,17,18)
InChIKeyXEOAXJASBPRALG-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.87
Rot. Bonds4

About 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid

4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19624713) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19624713
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NCc2cccc(F)c2)c1C(=O)O
InChIInChI=1S/C12H12FN3O2/c1-16-11(12(17)18)10(7-15-16)14-6-8-3-2-4-9(13)5-8/h2-5,7,14H,6H2,1H3,(H,17,18)
InChIKeyXEOAXJASBPRALG-UHFFFAOYSA-N
XLogP1.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluoroanilino)-1-methylpyrazole-5-carboxylic acid
CID 12985697
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-[(3-fluorophenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80571876
5-amino-N-[(3-fluorophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 115330388
4-bromo-5-[(3-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432815
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
3-[(3-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008607
N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrazol-3-amine;hydrochloride
CID 126968207
N-[(3-fluorophenyl)methyl]-4-methylpyridin-3-amine
CID 63329306

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid (CID 19624713) is 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NCc2cccc(F)c2)c1C(=O)O.
What is the InChIKey of 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is XEOAXJASBPRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-11(12(17)18)10(7-15-16)14-6-8-3-2-4-9(13)5-8/h2-5,7,14H,6H2,1H3,(H,17,18).
What are the key properties of 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19624713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).