4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid

C14H16FN3O2 — CID 115991752

IUPAC4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
SMILESCCc1nn(C)cc1CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H16FN3O2/c1-3-12-10(8-18(2)17-12)7-16-13-5-4-9(14(19)20)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3,(H,19,20)
InChIKeyUCSIPCAWSQMFFF-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.43
Rot. Bonds5

About 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid

4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid (PubChem CID 115991752) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
PubChem CID115991752
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
SMILESCCc1nn(C)cc1CNc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H16FN3O2/c1-3-12-10(8-18(2)17-12)7-16-13-5-4-9(14(19)20)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3,(H,19,20)
InChIKeyUCSIPCAWSQMFFF-UHFFFAOYSA-N
XLogP2.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
CID 115990498
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954
3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 102823300
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
4-chloro-3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzamide
CID 115989561
4-(ethylamino)-3-fluorobenzoic acid
CID 62711804
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-2,6-dimethylpyridine-3-carboxylic acid
CID 115991759
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid (CID 115991752) is 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid is CCc1nn(C)cc1CNc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
The InChIKey is UCSIPCAWSQMFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-12-10(8-18(2)17-12)7-16-13-5-4-9(14(19)20)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid?
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid has a molecular weight of 277.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 115991752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).