4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile

C13H10F3N3 — CID 91470345

IUPAC4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile
SMILESCc1ccc(C#N)cc1-c1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C13H10F3N3/c1-8-2-3-9(6-17)4-10(8)11-7-18-19-12(11)5-13(14,15)16/h2-4,7H,5H2,1H3,(H,18,19)
InChIKeyXVQWRXKEBCQHPK-UHFFFAOYSA-N
MW265.24 g/mol
LogP3.36
Rot. Bonds2

About 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile

4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile (PubChem CID 91470345) has the molecular formula C13H10F3N3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile
PubChem CID91470345
Molecular FormulaC13H10F3N3
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile
SMILESCc1ccc(C#N)cc1-c1cn[nH]c1CC(F)(F)F
InChIInChI=1S/C13H10F3N3/c1-8-2-3-9(6-17)4-10(8)11-7-18-19-12(11)5-13(14,15)16/h2-4,7H,5H2,1H3,(H,18,19)
InChIKeyXVQWRXKEBCQHPK-UHFFFAOYSA-N
XLogP3.36
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile (CID 91470345) is 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile is Cc1ccc(C#N)cc1-c1cn[nH]c1CC(F)(F)F.
What is the InChIKey of 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is XVQWRXKEBCQHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3/c1-8-2-3-9(6-17)4-10(8)11-7-18-19-12(11)5-13(14,15)16/h2-4,7H,5H2,1H3,(H,18,19).
What are the key properties of 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile?
4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 265.24 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 91470345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).