3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

C13H11F3N4 — CID 173180645

IUPAC3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCn1ccc(NCc2cc(C#N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N4/c1-20-3-2-12(19-20)18-8-10-4-9(7-17)5-11(6-10)13(14,15)16/h2-6H,8H2,1H3,(H,18,19)
InChIKeyGPWQPLQGRYVVSC-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.92
Rot. Bonds3

About 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 173180645) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
PubChem CID173180645
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
SMILESCn1ccc(NCc2cc(C#N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H11F3N4/c1-20-3-2-12(19-20)18-8-10-4-9(7-17)5-11(6-10)13(14,15)16/h2-6H,8H2,1H3,(H,18,19)
InChIKeyGPWQPLQGRYVVSC-UHFFFAOYSA-N
XLogP2.92
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 173180645) is 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is Cn1ccc(NCc2cc(C#N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is GPWQPLQGRYVVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-20-3-2-12(19-20)18-8-10-4-9(7-17)5-11(6-10)13(14,15)16/h2-6H,8H2,1H3,(H,18,19).
What are the key properties of 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?
3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 280.25 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 173180645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).