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

C11H4Cl2F3N3O — CID 19978766

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C11H4Cl2F3N3O/c12-7-1-5(11(14,15)16)2-8(13)10(7)19-9(20)3-6(4-17)18-19/h1-3,18H
InChIKeyWDIICTONSITQIN-UHFFFAOYSA-N
MW322.07 g/mol
LogP3.36
Rot. Bonds1

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

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile (PubChem CID 19978766) has the molecular formula C11H4Cl2F3N3O and a molecular weight of 322.07 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile
PubChem CID19978766
Molecular FormulaC11H4Cl2F3N3O
Molecular Weight322.07 g/mol
Exact Mass320.97
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile
SMILESN#Cc1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1
InChIInChI=1S/C11H4Cl2F3N3O/c12-7-1-5(11(14,15)16)2-8(13)10(7)19-9(20)3-6(4-17)18-19/h1-3,18H
InChIKeyWDIICTONSITQIN-UHFFFAOYSA-N
XLogP3.36
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.07
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile (CID 19978766) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile is N#Cc1cc(=O)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile?
The InChIKey is WDIICTONSITQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2F3N3O/c12-7-1-5(11(14,15)16)2-8(13)10(7)19-9(20)3-6(4-17)18-19/h1-3,18H.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile has a molecular weight of 322.07 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 19978766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).