4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole

C13H6BrCl2F3N2 — CID 21188138

IUPAC4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C#CBr
InChIInChI=1S/C13H6BrCl2F3N2/c1-7-8(2-3-14)6-21(20-7)12-10(15)4-9(5-11(12)16)13(17,18)19/h4-6H,1H3
InChIKeyJUJYCRUKZUQADL-UHFFFAOYSA-N
MW398.01 g/mol
LogP5.21
Rot. Bonds1

About 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole

4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole (PubChem CID 21188138) has the molecular formula C13H6BrCl2F3N2 and a molecular weight of 398.01 g/mol. Its IUPAC name is 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole.

Molecular Properties

Compound Name4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole
PubChem CID21188138
Molecular FormulaC13H6BrCl2F3N2
Molecular Weight398.01 g/mol
Exact Mass395.90
IUPAC Name4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole
SMILESCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C#CBr
InChIInChI=1S/C13H6BrCl2F3N2/c1-7-8(2-3-14)6-21(20-7)12-10(15)4-9(5-11(12)16)13(17,18)19/h4-6H,1H3
InChIKeyJUJYCRUKZUQADL-UHFFFAOYSA-N
XLogP5.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.01
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole?
The IUPAC name of 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole (CID 21188138) is 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole.
What is the SMILES notation for 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole?
The canonical SMILES for 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole is Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1C#CBr.
What is the InChIKey of 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole?
The InChIKey is JUJYCRUKZUQADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl2F3N2/c1-7-8(2-3-14)6-21(20-7)12-10(15)4-9(5-11(12)16)13(17,18)19/h4-6H,1H3.
What are the key properties of 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole?
4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole has a molecular weight of 398.01 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethynyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylpyrazole is sourced from PubChem (CID 21188138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).