N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline

C16H13BrFN3 — CID 43745387

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESFc1cc(Br)ccc1CNc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H13BrFN3/c17-13-5-4-12(15(18)9-13)10-19-14-3-1-2-11(8-14)16-6-7-20-21-16/h1-9,19H,10H2,(H,20,21)
InChIKeyUYLRGGRCYPEYJT-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.59
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline

N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline (PubChem CID 43745387) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
PubChem CID43745387
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
SMILESFc1cc(Br)ccc1CNc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C16H13BrFN3/c17-13-5-4-12(15(18)9-13)10-19-14-3-1-2-11(8-14)16-6-7-20-21-16/h1-9,19H,10H2,(H,20,21)
InChIKeyUYLRGGRCYPEYJT-UHFFFAOYSA-N
XLogP4.59
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745314
N-[(2-bromophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745385
N-[(3-chloro-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 115750287
2-bromo-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 61391731
N-[(5-fluoro-2-methylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 103947437
N-[(2,6-dichlorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745380
N-[(4-fluoro-3-methylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62121809
2-chloro-6-[[3-(1H-pyrazol-5-yl)anilino]methyl]phenol
CID 115903776
N-[(4-methylsulfanylphenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745309
N-pentyl-3-(1H-pyrazol-5-yl)aniline
CID 43745298
N-[(2-methylpyrimidin-4-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62747530
N'-tert-butyl-N-[3-(1H-pyrazol-5-yl)phenyl]ethane-1,2-diamine
CID 107445250

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline (CID 43745387) is N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline is Fc1cc(Br)ccc1CNc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
The InChIKey is UYLRGGRCYPEYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-13-5-4-12(15(18)9-13)10-19-14-3-1-2-11(8-14)16-6-7-20-21-16/h1-9,19H,10H2,(H,20,21).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline?
N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline has a molecular weight of 346.20 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline is sourced from PubChem (CID 43745387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).