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

C12H9F3N4 — CID 10825617

IUPAC5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C12H9F3N4/c1-7-10(6-16)11(19-18-7)17-9-4-2-8(3-5-9)12(13,14)15/h2-5H,1H3,(H2,17,18,19)
InChIKeyYNFWFDAXDXVEFM-UHFFFAOYSA-N
MW266.23 g/mol
LogP3.35
Rot. Bonds2

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

5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (PubChem CID 10825617) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
PubChem CID10825617
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIInChI=1S/C12H9F3N4/c1-7-10(6-16)11(19-18-7)17-9-4-2-8(3-5-9)12(13,14)15/h2-5H,1H3,(H2,17,18,19)
InChIKeyYNFWFDAXDXVEFM-UHFFFAOYSA-N
XLogP3.35
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile (CID 10825617) is 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2ccc(C(F)(F)F)cc2)c1C#N.
What is the InChIKey of 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
The InChIKey is YNFWFDAXDXVEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4/c1-7-10(6-16)11(19-18-7)17-9-4-2-8(3-5-9)12(13,14)15/h2-5H,1H3,(H2,17,18,19).
What are the key properties of 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile?
5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile has a molecular weight of 266.23 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10825617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).