1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile

C13H11F3N4 — CID 10492984

IUPAC1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C13H11F3N4/c1-8-11(7-17)12(20(2)19-8)18-10-5-3-9(4-6-10)13(14,15)16/h3-6,18H,1-2H3
InChIKeyLMRWXMRKTNYSPA-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.36
Rot. Bonds2

About 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile

1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile (PubChem CID 10492984) has the molecular formula C13H11F3N4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile
PubChem CID10492984
Molecular FormulaC13H11F3N4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C13H11F3N4/c1-8-11(7-17)12(20(2)19-8)18-10-5-3-9(4-6-10)13(14,15)16/h3-6,18H,1-2H3
InChIKeyLMRWXMRKTNYSPA-UHFFFAOYSA-N
XLogP3.36
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile (CID 10492984) is 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile is Cc1nn(C)c(Nc2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile?
The InChIKey is LMRWXMRKTNYSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4/c1-8-11(7-17)12(20(2)19-8)18-10-5-3-9(4-6-10)13(14,15)16/h3-6,18H,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile has a molecular weight of 280.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(trifluoromethyl)anilino]pyrazole-4-carbonitrile is sourced from PubChem (CID 10492984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).