2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline

C12H12FN7 — CID 60972679

IUPAC2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline
SMILESCC(Nc1cc(-n2cnnn2)ccc1F)c1ccn[nH]1
InChIInChI=1S/C12H12FN7/c1-8(11-4-5-14-17-11)16-12-6-9(2-3-10(12)13)20-7-15-18-19-20/h2-8,16H,1H3,(H,14,17)
InChIKeyXFHBEGRKOVOPJE-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.70
Rot. Bonds4

About 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline

2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline (PubChem CID 60972679) has the molecular formula C12H12FN7 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline.

Molecular Properties

Compound Name2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline
PubChem CID60972679
Molecular FormulaC12H12FN7
Molecular Weight273.28 g/mol
Exact Mass273.11
IUPAC Name2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline
SMILESCC(Nc1cc(-n2cnnn2)ccc1F)c1ccn[nH]1
InChIInChI=1S/C12H12FN7/c1-8(11-4-5-14-17-11)16-12-6-9(2-3-10(12)13)20-7-15-18-19-20/h2-8,16H,1H3,(H,14,17)
InChIKeyXFHBEGRKOVOPJE-UHFFFAOYSA-N
XLogP1.70
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline
CID 60972786
2,5-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972171
2-fluoro-N-[1-(furan-2-yl)ethyl]-5-(tetrazol-1-yl)aniline
CID 60943526
N-(2,5-dimethylcyclohexyl)-2-fluoro-5-(tetrazol-1-yl)aniline
CID 64762871
4-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-5-methoxypentane-1,4-diamine
CID 103389190
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]oxan-4-amine
CID 54864011
(2R)-2-amino-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4-methylpentanamide
CID 104902971
2-methyl-N-(1H-pyrazol-5-ylmethyl)-5-(tetrazol-1-yl)aniline
CID 43700438
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-3-oxobutanamide
CID 54867267
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2-(methylamino)acetamide
CID 54862457
2-chloro-N-(3-methylbutan-2-yl)-5-(tetrazol-1-yl)aniline
CID 43698130
3-chloro-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2,2-dimethylpropanamide
CID 63681109

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline?
The IUPAC name of 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline (CID 60972679) is 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline.
What is the SMILES notation for 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline?
The canonical SMILES for 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline is CC(Nc1cc(-n2cnnn2)ccc1F)c1ccn[nH]1.
What is the InChIKey of 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline?
The InChIKey is XFHBEGRKOVOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN7/c1-8(11-4-5-14-17-11)16-12-6-9(2-3-10(12)13)20-7-15-18-19-20/h2-8,16H,1H3,(H,14,17).
What are the key properties of 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline?
2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline has a molecular weight of 273.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(1H-pyrazol-5-yl)ethyl]-5-(tetrazol-1-yl)aniline is sourced from PubChem (CID 60972679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).