4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline

C17H16FN3 — CID 105371546

IUPAC4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline
SMILESCc1ccc(F)cc1Cn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C17H16FN3/c1-12-2-5-16(18)8-14(12)10-21-11-15(9-20-21)13-3-6-17(19)7-4-13/h2-9,11H,10,19H2,1H3
InChIKeyGRLBDDCUJYTAOV-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.63
Rot. Bonds3

About 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline

4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline (PubChem CID 105371546) has the molecular formula C17H16FN3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline
PubChem CID105371546
Molecular FormulaC17H16FN3
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline
SMILESCc1ccc(F)cc1Cn1cc(-c2ccc(N)cc2)cn1
InChIInChI=1S/C17H16FN3/c1-12-2-5-16(18)8-14(12)10-21-11-15(9-20-21)13-3-6-17(19)7-4-13/h2-9,11H,10,19H2,1H3
InChIKeyGRLBDDCUJYTAOV-UHFFFAOYSA-N
XLogP3.63
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline (CID 105371546) is 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline is Cc1ccc(F)cc1Cn1cc(-c2ccc(N)cc2)cn1.
What is the InChIKey of 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline?
The InChIKey is GRLBDDCUJYTAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3/c1-12-2-5-16(18)8-14(12)10-21-11-15(9-20-21)13-3-6-17(19)7-4-13/h2-9,11H,10,19H2,1H3.
What are the key properties of 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline?
4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline has a molecular weight of 281.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 105371546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).