4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

C13H6Cl5N3 — CID 18699447

IUPAC4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1C1CC1(Cl)Cl
InChIInChI=1S/C13H6Cl5N3/c14-6-1-9(15)12(10(16)2-6)21-5-7(11(4-19)20-21)8-3-13(8,17)18/h1-2,5,8H,3H2
InChIKeyBOFKSDMJCKNEED-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.37
Rot. Bonds2

About 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile

4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (PubChem CID 18699447) has the molecular formula C13H6Cl5N3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
PubChem CID18699447
Molecular FormulaC13H6Cl5N3
Molecular Weight381.48 g/mol
Exact Mass378.90
IUPAC Name4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1C1CC1(Cl)Cl
InChIInChI=1S/C13H6Cl5N3/c14-6-1-9(15)12(10(16)2-6)21-5-7(11(4-19)20-21)8-3-13(8,17)18/h1-2,5,8H,3H2
InChIKeyBOFKSDMJCKNEED-UHFFFAOYSA-N
XLogP5.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699453
4-(6-bicyclo[3.1.0]hexanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18780726
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946
4-[5-[chloro(difluoro)methyl]-3,4-dihydropyrazol-5-yl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699449
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 57202178
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398
4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54140540
4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 21188100
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[[1-(trifluoromethyl)cyclopropyl]methyl]methanesulfonamide
CID 87481092
5-amino-4-[bromo(chloro)methyl]sulfinyl-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile
CID 174409475

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile (CID 18699447) is 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)cc1C1CC1(Cl)Cl.
What is the InChIKey of 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is BOFKSDMJCKNEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl5N3/c14-6-1-9(15)12(10(16)2-6)21-5-7(11(4-19)20-21)8-3-13(8,17)18/h1-2,5,8H,3H2.
What are the key properties of 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile?
4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 381.48 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dichlorocyclopropyl)-1-(2,4,6-trichlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18699447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).