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

C12H9F3N4O — CID 10516983

IUPAC5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(OC(F)(F)F)cc2)c1C#N
InChIInChI=1S/C12H9F3N4O/c1-7-10(6-16)11(19-18-7)17-8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,1H3,(H2,17,18,19)
InChIKeyGKFQMWFYRVRXME-UHFFFAOYSA-N
MW282.23 g/mol
LogP3.23
Rot. Bonds3

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

5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile (PubChem CID 10516983) has the molecular formula C12H9F3N4O and a molecular weight of 282.23 g/mol. Its IUPAC name is 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile
PubChem CID10516983
Molecular FormulaC12H9F3N4O
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]nc(Nc2ccc(OC(F)(F)F)cc2)c1C#N
InChIInChI=1S/C12H9F3N4O/c1-7-10(6-16)11(19-18-7)17-8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,1H3,(H2,17,18,19)
InChIKeyGKFQMWFYRVRXME-UHFFFAOYSA-N
XLogP3.23
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile (CID 10516983) is 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile is Cc1[nH]nc(Nc2ccc(OC(F)(F)F)cc2)c1C#N.
What is the InChIKey of 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile?
The InChIKey is GKFQMWFYRVRXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c1-7-10(6-16)11(19-18-7)17-8-2-4-9(5-3-8)20-12(13,14)15/h2-5H,1H3,(H2,17,18,19).
What are the key properties of 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile?
5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile has a molecular weight of 282.23 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(trifluoromethoxy)anilino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 10516983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).