5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C15H12Cl2F3N3 — CID 145474063

IUPAC5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESCC(C)(C)c1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12Cl2F3N3/c1-14(2,3)12-6-9(7-21)22-23(12)13-10(16)4-8(5-11(13)17)15(18,19)20/h4-6H,1-3H3
InChIKeyIPAGOXJUUHXTFB-UHFFFAOYSA-N
MW362.18 g/mol
LogP5.37
Rot. Bonds1

About 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 145474063) has the molecular formula C15H12Cl2F3N3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID145474063
Molecular FormulaC15H12Cl2F3N3
Molecular Weight362.18 g/mol
Exact Mass361.04
IUPAC Name5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESCC(C)(C)c1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12Cl2F3N3/c1-14(2,3)12-6-9(7-21)22-23(12)13-10(16)4-8(5-11(13)17)15(18,19)20/h4-6H,1-3H3
InChIKeyIPAGOXJUUHXTFB-UHFFFAOYSA-N
XLogP5.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.18
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 145474063) is 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is CC(C)(C)c1cc(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is IPAGOXJUUHXTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3/c1-14(2,3)12-6-9(7-21)22-23(12)13-10(16)4-8(5-11(13)17)15(18,19)20/h4-6H,1-3H3.
What are the key properties of 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 362.18 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 145474063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).