3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile

C11H8F2N4 — CID 78955312

IUPAC3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCc2ccn[nH]2)c(F)c1
InChIInChI=1S/C11H8F2N4/c12-9-3-7(5-14)4-10(13)11(9)15-6-8-1-2-16-17-8/h1-4,15H,6H2,(H,16,17)
InChIKeyPVCJCBZGTYDZFY-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.17
Rot. Bonds3

About 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile

3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile (PubChem CID 78955312) has the molecular formula C11H8F2N4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
PubChem CID78955312
Molecular FormulaC11H8F2N4
Molecular Weight234.21 g/mol
Exact Mass234.07
IUPAC Name3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(F)c(NCc2ccn[nH]2)c(F)c1
InChIInChI=1S/C11H8F2N4/c12-9-3-7(5-14)4-10(13)11(9)15-6-8-1-2-16-17-8/h1-4,15H,6H2,(H,16,17)
InChIKeyPVCJCBZGTYDZFY-UHFFFAOYSA-N
XLogP2.17
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile (CID 78955312) is 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile is N#Cc1cc(F)c(NCc2ccn[nH]2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
The InChIKey is PVCJCBZGTYDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4/c12-9-3-7(5-14)4-10(13)11(9)15-6-8-1-2-16-17-8/h1-4,15H,6H2,(H,16,17).
What are the key properties of 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile?
3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile has a molecular weight of 234.21 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 78955312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).