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

C18H12Cl2F3N3 — CID 68652583

IUPAC3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile
SMILESCN1N=C(c2cccc(C#N)c2)CC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N3/c1-26-17(18(21,22)23,13-6-14(19)8-15(20)7-13)9-16(25-26)12-4-2-3-11(5-12)10-24/h2-8H,9H2,1H3
InChIKeyUWZATZLAUXAWCK-UHFFFAOYSA-N
MW398.22 g/mol
LogP5.36
Rot. Bonds2

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

3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile (PubChem CID 68652583) has the molecular formula C18H12Cl2F3N3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile
PubChem CID68652583
Molecular FormulaC18H12Cl2F3N3
Molecular Weight398.22 g/mol
Exact Mass397.04
IUPAC Name3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile
SMILESCN1N=C(c2cccc(C#N)c2)CC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N3/c1-26-17(18(21,22)23,13-6-14(19)8-15(20)7-13)9-16(25-26)12-4-2-3-11(5-12)10-24/h2-8H,9H2,1H3
InChIKeyUWZATZLAUXAWCK-UHFFFAOYSA-N
XLogP5.36
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.22
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile (CID 68652583) is 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile is CN1N=C(c2cccc(C#N)c2)CC1(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile?
The InChIKey is UWZATZLAUXAWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3/c1-26-17(18(21,22)23,13-6-14(19)8-15(20)7-13)9-16(25-26)12-4-2-3-11(5-12)10-24/h2-8H,9H2,1H3.
What are the key properties of 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile?
3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile has a molecular weight of 398.22 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 68652583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).