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

C14H5Br2Cl3F3N3 — CID 18699460

IUPAC5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1C1CC1(Br)Br
InChIInChI=1S/C14H5Br2Cl3F3N3/c15-13(16)3-6(13)10-9(4-23)24-25(12(10)19)11-7(17)1-5(2-8(11)18)14(20,21)22/h1-2,6H,3H2
InChIKeyAJPKLRHOBXHPDB-UHFFFAOYSA-N
MW538.38 g/mol
LogP6.70
Rot. Bonds2

About 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 18699460) has the molecular formula C14H5Br2Cl3F3N3 and a molecular weight of 538.38 g/mol. Its IUPAC name is 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
PubChem CID18699460
Molecular FormulaC14H5Br2Cl3F3N3
Molecular Weight538.38 g/mol
Exact Mass534.79
IUPAC Name5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1C1CC1(Br)Br
InChIInChI=1S/C14H5Br2Cl3F3N3/c15-13(16)3-6(13)10-9(4-23)24-25(12(10)19)11-7(17)1-5(2-8(11)18)14(20,21)22/h1-2,6H,3H2
InChIKeyAJPKLRHOBXHPDB-UHFFFAOYSA-N
XLogP6.70
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.38
LogP ≤ 56.70
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

5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(1,2,2-tribromoethenyl)pyrazole-3-carbonitrile
CID 21188135
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005413
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
CID 11430316
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-ethynyl-4-(trifluoromethyl)pyrazole-3-carbonitrile
CID 57121168
4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 58012467
5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
CID 16727054
5-(aminomethyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 142992261
4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
CID 18699453
potassium 5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonate
CID 138394704
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(difluoromethyl)-4-(fluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 118070164
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(E)-hydroxyiminomethyl]pyrazole-3-carbonitrile
CID 19356482

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 18699460) is 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1C1CC1(Br)Br.
What is the InChIKey of 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
The InChIKey is AJPKLRHOBXHPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Br2Cl3F3N3/c15-13(16)3-6(13)10-9(4-23)24-25(12(10)19)11-7(17)1-5(2-8(11)18)14(20,21)22/h1-2,6H,3H2.
What are the key properties of 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?
5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 538.38 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2-dibromocyclopropyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 18699460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).