4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid

C19H18FN3O2 — CID 166226863

IUPAC4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCn1cc(CNCc2cc(C(=O)O)ccc2F)c(-c2ccccc2)n1
InChIInChI=1S/C19H18FN3O2/c1-23-12-16(18(22-23)13-5-3-2-4-6-13)11-21-10-15-9-14(19(24)25)7-8-17(15)20/h2-9,12,21H,10-11H2,1H3,(H,24,25)
InChIKeyRLQXFXALVIBTER-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.21
Rot. Bonds6

About 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid

4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid (PubChem CID 166226863) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid
PubChem CID166226863
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid
SMILESCn1cc(CNCc2cc(C(=O)O)ccc2F)c(-c2ccccc2)n1
InChIInChI=1S/C19H18FN3O2/c1-23-12-16(18(22-23)13-5-3-2-4-6-13)11-21-10-15-9-14(19(24)25)7-8-17(15)20/h2-9,12,21H,10-11H2,1H3,(H,24,25)
InChIKeyRLQXFXALVIBTER-UHFFFAOYSA-N
XLogP3.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic 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-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
CID 106303533
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
CID 106468572
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858
4-fluoro-3-[[2-(2-methylphenyl)ethylamino]methyl]benzoic acid
CID 107453066
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridazine-3-carboxamide
CID 133449091
6-fluoro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1H-benzimidazole-4-carboxamide
CID 75519838
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603
(2R)-2-(4-fluorophenyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]butanamide
CID 99716294
4-fluoro-3-[(pyrrol-1-ylamino)methyl]benzoic acid
CID 107453041

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid (CID 166226863) is 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid is Cn1cc(CNCc2cc(C(=O)O)ccc2F)c(-c2ccccc2)n1.
What is the InChIKey of 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid?
The InChIKey is RLQXFXALVIBTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-23-12-16(18(22-23)13-5-3-2-4-6-13)11-21-10-15-9-14(19(24)25)7-8-17(15)20/h2-9,12,21H,10-11H2,1H3,(H,24,25).
What are the key properties of 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid?
4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid has a molecular weight of 339.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1-methyl-3-phenylpyrazol-4-yl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 166226863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).