5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C13H11F3N4 — CID 3680793

IUPAC5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1NCc1ccccc1
InChIInChI=1S/C13H11F3N4/c1-20-12(18-8-9-5-3-2-4-6-9)10(7-17)11(19-20)13(14,15)16/h2-6,18H,8H2,1H3
InChIKeyNSEODIDEUTWVEV-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.92
Rot. Bonds3

About 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 3680793) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID3680793
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1NCc1ccccc1
InChIInChI=1S/C13H11F3N4/c1-20-12(18-8-9-5-3-2-4-6-9)10(7-17)11(19-20)13(14,15)16/h2-6,18H,8H2,1H3
InChIKeyNSEODIDEUTWVEV-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 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 3680793) is 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1NCc1ccccc1.
What is the InChIKey of 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is NSEODIDEUTWVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-20-12(18-8-9-5-3-2-4-6-9)10(7-17)11(19-20)13(14,15)16/h2-6,18H,8H2,1H3.
What are the key properties of 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile 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 5-(benzylamino)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3680793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).