5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C15H6Cl3F7N4 — CID 11237006

IUPAC5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)Cl)CC1(F)F
InChIInChI=1S/C15H6Cl3F7N4/c16-6-1-5(14(21,22)23)2-7(17)10(6)29-11(27)9(8(3-26)28-29)12(15(18,24)25)4-13(12,19)20/h1-2H,4,27H2
InChIKeyHKHOJOMJDIGCLI-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.76
Rot. Bonds3

About 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 11237006) has the molecular formula C15H6Cl3F7N4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID11237006
Molecular FormulaC15H6Cl3F7N4
Molecular Weight481.59 g/mol
Exact Mass479.95
IUPAC Name5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)Cl)CC1(F)F
InChIInChI=1S/C15H6Cl3F7N4/c16-6-1-5(14(21,22)23)2-7(17)10(6)29-11(27)9(8(3-26)28-29)12(15(18,24)25)4-13(12,19)20/h1-2H,4,27H2
InChIKeyHKHOJOMJDIGCLI-UHFFFAOYSA-N
XLogP5.76
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 11237006) is 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(F)(F)Cl)CC1(F)F.
What is the InChIKey of 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is HKHOJOMJDIGCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl3F7N4/c16-6-1-5(14(21,22)23)2-7(17)10(6)29-11(27)9(8(3-26)28-29)12(15(18,24)25)4-13(12,19)20/h1-2H,4,27H2.
What are the key properties of 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 481.59 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[1-[chloro(difluoro)methyl]-2,2-difluorocyclopropyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 11237006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).