2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C13H11F3N4 — CID 82873879

IUPAC2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1ccc(CNc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C13H11F3N4/c1-20-5-4-11(19-20)8-18-12-3-2-10(13(14,15)16)6-9(12)7-17/h2-6,18H,8H2,1H3
InChIKeyYSGVQJFLPRFERO-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.92
Rot. Bonds3

About 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 82873879) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID82873879
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1ccc(CNc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C13H11F3N4/c1-20-5-4-11(19-20)8-18-12-3-2-10(13(14,15)16)6-9(12)7-17/h2-6,18H,8H2,1H3
InChIKeyYSGVQJFLPRFERO-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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Related Compounds

N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133449070
N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103117861
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 63330031
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004
2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556056
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 107143469
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 82873879) is 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is Cn1ccc(CNc2ccc(C(F)(F)F)cc2C#N)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is YSGVQJFLPRFERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-20-5-4-11(19-20)8-18-12-3-2-10(13(14,15)16)6-9(12)7-17/h2-6,18H,8H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(1-methylpyrazol-3-yl)methylamino]-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 2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 82873879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).