2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile

C15H11FN4S — CID 62316096

IUPAC2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cn[nH]c2-c2cccs2)ccc1F
InChIInChI=1S/C15H11FN4S/c16-13-4-3-12(6-10(13)7-17)18-8-11-9-19-20-15(11)14-2-1-5-21-14/h1-6,9,18H,8H2,(H,19,20)
InChIKeyBMAQLSZQBNTKET-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.76
Rot. Bonds4

About 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile

2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile (PubChem CID 62316096) has the molecular formula C15H11FN4S and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile
PubChem CID62316096
Molecular FormulaC15H11FN4S
Molecular Weight298.35 g/mol
Exact Mass298.07
IUPAC Name2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile
SMILESN#Cc1cc(NCc2cn[nH]c2-c2cccs2)ccc1F
InChIInChI=1S/C15H11FN4S/c16-13-4-3-12(6-10(13)7-17)18-8-11-9-19-20-15(11)14-2-1-5-21-14/h1-6,9,18H,8H2,(H,19,20)
InChIKeyBMAQLSZQBNTKET-UHFFFAOYSA-N
XLogP3.76
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile (CID 62316096) is 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile is N#Cc1cc(NCc2cn[nH]c2-c2cccs2)ccc1F.
What is the InChIKey of 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile?
The InChIKey is BMAQLSZQBNTKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4S/c16-13-4-3-12(6-10(13)7-17)18-8-11-9-19-20-15(11)14-2-1-5-21-14/h1-6,9,18H,8H2,(H,19,20).
What are the key properties of 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile?
2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile has a molecular weight of 298.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 62316096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).