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

C14H5Cl2F3N4 — CID 57202178

IUPAC4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#CC=Cc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C14H5Cl2F3N4/c15-10-4-9(14(17,18)19)5-11(16)13(10)23-7-8(2-1-3-20)12(6-21)22-23/h1-2,4-5,7H
InChIKeySJYARLHVWFTUIM-UHFFFAOYSA-N
MW357.12 g/mol
LogP4.61
Rot. Bonds2

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

4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 57202178) has the molecular formula C14H5Cl2F3N4 and a molecular weight of 357.12 g/mol. Its IUPAC name is 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID57202178
Molecular FormulaC14H5Cl2F3N4
Molecular Weight357.12 g/mol
Exact Mass355.98
IUPAC Name4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#CC=Cc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N
InChIInChI=1S/C14H5Cl2F3N4/c15-10-4-9(14(17,18)19)5-11(16)13(10)23-7-8(2-1-3-20)12(6-21)22-23/h1-2,4-5,7H
InChIKeySJYARLHVWFTUIM-UHFFFAOYSA-N
XLogP4.61
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.12
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1,2-dibromoethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 21188100
[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl] thiocyanate
CID 150831946
4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699453
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-trichloroethenyl)pyrazole-3-carbonitrile
CID 21188092
4-(2-bromo-1,2-dichloroethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54070398
4-[(E)-1,2-dibromo-2-chloroethenyl]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 87933406
4-(6-bicyclo[3.1.0]hexanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18780726
4-(1,2-dibromoprop-1-enyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 54140540
N-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 11655952
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]pyrazole-3-carbonitrile
CID 67446980
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile
CID 57121168

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 57202178) is 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#CC=Cc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nc1C#N.
What is the InChIKey of 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is SJYARLHVWFTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F3N4/c15-10-4-9(14(17,18)19)5-11(16)13(10)23-7-8(2-1-3-20)12(6-21)22-23/h1-2,4-5,7H.
What are the key properties of 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 357.12 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethenyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 57202178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).