1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile

C12H8F3N3O — CID 1479393

IUPAC1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(-n2ncc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O/c1-19-10-4-2-9(3-5-10)18-11(12(13,14)15)8(6-16)7-17-18/h2-5,7H,1H3
InChIKeyVVKNUTMKTBJMIX-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.77
Rot. Bonds2

About 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile

1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1479393) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1479393
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(-n2ncc(C#N)c2C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N3O/c1-19-10-4-2-9(3-5-10)18-11(12(13,14)15)8(6-16)7-17-18/h2-5,7H,1H3
InChIKeyVVKNUTMKTBJMIX-UHFFFAOYSA-N
XLogP2.77
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1479393) is 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile is COc1ccc(-n2ncc(C#N)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is VVKNUTMKTBJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-19-10-4-2-9(3-5-10)18-11(12(13,14)15)8(6-16)7-17-18/h2-5,7H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile?
1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1479393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).