2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline

C16H13F2N3 — CID 99628178

IUPAC2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline
SMILESFc1ccc(NCc2cc(-c3ccccc3)n[nH]2)c(F)c1
InChIInChI=1S/C16H13F2N3/c17-12-6-7-15(14(18)8-12)19-10-13-9-16(21-20-13)11-4-2-1-3-5-11/h1-9,19H,10H2,(H,20,21)
InChIKeyAGJGUROGZNOXMV-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.97
Rot. Bonds4

About 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline

2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline (PubChem CID 99628178) has the molecular formula C16H13F2N3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline
PubChem CID99628178
Molecular FormulaC16H13F2N3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline
SMILESFc1ccc(NCc2cc(-c3ccccc3)n[nH]2)c(F)c1
InChIInChI=1S/C16H13F2N3/c17-12-6-7-15(14(18)8-12)19-10-13-9-16(21-20-13)11-4-2-1-3-5-11/h1-9,19H,10H2,(H,20,21)
InChIKeyAGJGUROGZNOXMV-UHFFFAOYSA-N
XLogP3.97
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline?
The IUPAC name of 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline (CID 99628178) is 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline.
What is the SMILES notation for 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline?
The canonical SMILES for 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline is Fc1ccc(NCc2cc(-c3ccccc3)n[nH]2)c(F)c1.
What is the InChIKey of 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline?
The InChIKey is AGJGUROGZNOXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3/c17-12-6-7-15(14(18)8-12)19-10-13-9-16(21-20-13)11-4-2-1-3-5-11/h1-9,19H,10H2,(H,20,21).
What are the key properties of 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline?
2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline has a molecular weight of 285.30 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]aniline is sourced from PubChem (CID 99628178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).