2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline

C16H14FN3 — CID 63338073

IUPAC2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C16H14FN3/c17-14-5-3-4-12(8-14)10-20-11-13(9-19-20)15-6-1-2-7-16(15)18/h1-9,11H,10,18H2
InChIKeyYQRRLUKWYBZNQK-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.32
Rot. Bonds3

About 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline

2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline (PubChem CID 63338073) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
PubChem CID63338073
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
SMILESNc1ccccc1-c1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C16H14FN3/c17-14-5-3-4-12(8-14)10-20-11-13(9-19-20)15-6-1-2-7-16(15)18/h1-9,11H,10,18H2
InChIKeyYQRRLUKWYBZNQK-UHFFFAOYSA-N
XLogP3.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzylpyrazol-4-yl)aniline
CID 63338467
5-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
CID 151784977
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338628
2-[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338379
2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338336
4-[[4-(2-aminophenyl)pyrazol-1-yl]methyl]pyridine-2-carbonitrile
CID 63883306
2-[1-(pyrimidin-2-ylmethyl)pyrazol-4-yl]aniline
CID 63338473
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730113
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 63279067
1-[(3-bromo-5-fluorophenyl)methyl]-4-(2-iodophenyl)pyrazole
CID 79784159
3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-N-phenyl-1,2,4-thiadiazol-5-amine
CID 25204318
2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]oxyethanamine;hydrochloride
CID 164576523

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline (CID 63338073) is 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline is Nc1ccccc1-c1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline?
The InChIKey is YQRRLUKWYBZNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c17-14-5-3-4-12(8-14)10-20-11-13(9-19-20)15-6-1-2-7-16(15)18/h1-9,11H,10,18H2.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline?
2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline has a molecular weight of 267.31 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]aniline is sourced from PubChem (CID 63338073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).