1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile

C15H6Cl2F3N3O — CID 22120920

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1-c1ccco1
InChIInChI=1S/C15H6Cl2F3N3O/c16-10-4-8(15(18,19)20)5-11(17)14(10)23-7-9(12(6-21)22-23)13-2-1-3-24-13/h1-5,7H
InChIKeyWNYIKLDBLAUJOT-UHFFFAOYSA-N
MW372.13 g/mol
LogP5.33
Rot. Bonds2

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile (PubChem CID 22120920) has the molecular formula C15H6Cl2F3N3O and a molecular weight of 372.13 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile
PubChem CID22120920
Molecular FormulaC15H6Cl2F3N3O
Molecular Weight372.13 g/mol
Exact Mass370.98
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1-c1ccco1
InChIInChI=1S/C15H6Cl2F3N3O/c16-10-4-8(15(18,19)20)5-11(17)14(10)23-7-9(12(6-21)22-23)13-2-1-3-24-13/h1-5,7H
InChIKeyWNYIKLDBLAUJOT-UHFFFAOYSA-N
XLogP5.33
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.13
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile (CID 22120920) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1-c1ccco1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile?
The InChIKey is WNYIKLDBLAUJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2F3N3O/c16-10-4-8(15(18,19)20)5-11(17)14(10)23-7-9(12(6-21)22-23)13-2-1-3-24-13/h1-5,7H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile has a molecular weight of 372.13 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(furan-2-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 22120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).