4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile

C12H8F3N3O — CID 63744271

IUPAC4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile
SMILESCC1C(=O)N(c2ccc(C#N)cc2)N=C1C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c1-7-10(12(13,14)15)17-18(11(7)19)9-4-2-8(6-16)3-5-9/h2-5,7H,1H3
InChIKeyMXPACFPBGZBTDL-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.46
Rot. Bonds1

About 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile

4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile (PubChem CID 63744271) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile
PubChem CID63744271
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile
SMILESCC1C(=O)N(c2ccc(C#N)cc2)N=C1C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c1-7-10(12(13,14)15)17-18(11(7)19)9-4-2-8(6-16)3-5-9/h2-5,7H,1H3
InChIKeyMXPACFPBGZBTDL-UHFFFAOYSA-N
XLogP2.46
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile (CID 63744271) is 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile is CC1C(=O)N(c2ccc(C#N)cc2)N=C1C(F)(F)F.
What is the InChIKey of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile?
The InChIKey is MXPACFPBGZBTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-7-10(12(13,14)15)17-18(11(7)19)9-4-2-8(6-16)3-5-9/h2-5,7H,1H3.
What are the key properties of 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile?
4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 63744271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).