5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

C13H11F3N4 — CID 10516844

IUPAC5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(N(C)c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C13H11F3N4/c1-8-11(7-17)12(19-18-8)20(2)10-5-3-9(4-6-10)13(14,15)16/h3-6H,1-2H3,(H,18,19)
InChIKeyXBJJNDZDWLSSPZ-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.38
Rot. Bonds2

About 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile

5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (PubChem CID 10516844) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
PubChem CID10516844
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(N(C)c2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C13H11F3N4/c1-8-11(7-17)12(19-18-8)20(2)10-5-3-9(4-6-10)13(14,15)16/h3-6H,1-2H3,(H,18,19)
InChIKeyXBJJNDZDWLSSPZ-UHFFFAOYSA-N
XLogP3.38
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (CID 10516844) is 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(N(C)c2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The InChIKey is XBJJNDZDWLSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-8-11(7-17)12(19-18-8)20(2)10-5-3-9(4-6-10)13(14,15)16/h3-6H,1-2H3,(H,18,19).
What are the key properties of 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile has a molecular weight of 280.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[N-methyl-4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10516844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).