[3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride

C16H14ClF2N3 — CID 170765690

IUPAC[3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1cc(F)cc(-c2ccn(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H13F2N3.ClH/c17-13-1-3-15(4-2-13)21-6-5-16(20-21)12-7-11(10-19)8-14(18)9-12;/h1-9H,10,19H2;1H
InChIKeyNREQTZAXGJRVNL-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.70
Rot. Bonds3

About [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride

[3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride (PubChem CID 170765690) has the molecular formula C16H14ClF2N3 and a molecular weight of 321.76 g/mol. Its IUPAC name is [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride
PubChem CID170765690
Molecular FormulaC16H14ClF2N3
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name[3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1cc(F)cc(-c2ccn(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C16H13F2N3.ClH/c17-13-1-3-15(4-2-13)21-6-5-16(20-21)12-7-11(10-19)8-14(18)9-12;/h1-9H,10,19H2;1H
InChIKeyNREQTZAXGJRVNL-UHFFFAOYSA-N
XLogP3.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride (CID 170765690) is [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride is Cl.NCc1cc(F)cc(-c2ccn(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride?
The InChIKey is NREQTZAXGJRVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3.ClH/c17-13-1-3-15(4-2-13)21-6-5-16(20-21)12-7-11(10-19)8-14(18)9-12;/h1-9H,10,19H2;1H.
What are the key properties of [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride?
[3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride has a molecular weight of 321.76 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[1-(4-fluorophenyl)pyrazol-3-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 170765690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).