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

C15H6Cl3F3N4O — CID 22120915

IUPAC5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1Cl
InChIInChI=1S/C15H6Cl3F3N4O/c16-8-3-6(15(19,20)21)4-9(17)12(8)25-14(23)11(10(5-22)24-25)7-1-2-26-13(7)18/h1-4H,23H2
InChIKeyRKLURLRXZXUZNA-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.57
Rot. Bonds2

About 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 22120915) has the molecular formula C15H6Cl3F3N4O and a molecular weight of 421.59 g/mol. Its IUPAC name is 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID22120915
Molecular FormulaC15H6Cl3F3N4O
Molecular Weight421.59 g/mol
Exact Mass419.96
IUPAC Name5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1Cl
InChIInChI=1S/C15H6Cl3F3N4O/c16-8-3-6(15(19,20)21)4-9(17)12(8)25-14(23)11(10(5-22)24-25)7-1-2-26-13(7)18/h1-4H,23H2
InChIKeyRKLURLRXZXUZNA-UHFFFAOYSA-N
XLogP5.57
TPSA80.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 22120915) is 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1-c1ccoc1Cl.
What is the InChIKey of 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is RKLURLRXZXUZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl3F3N4O/c16-8-3-6(15(19,20)21)4-9(17)12(8)25-14(23)11(10(5-22)24-25)7-1-2-26-13(7)18/h1-4H,23H2.
What are the key properties of 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 421.59 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-chlorofuran-3-yl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 22120915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).