2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde

C12H6Cl2F4N2O — CID 12007132

IUPAC2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde
SMILESCn1nc(-c2cc(C=O)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H6Cl2F4N2O/c1-20-11(12(16,17)18)9(14)10(19-20)6-2-5(4-21)7(13)3-8(6)15/h2-4H,1H3
InChIKeyZSSRSUBTIJYIOJ-UHFFFAOYSA-N
MW341.09 g/mol
LogP4.36
Rot. Bonds2

About 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde

2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde (PubChem CID 12007132) has the molecular formula C12H6Cl2F4N2O and a molecular weight of 341.09 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde
PubChem CID12007132
Molecular FormulaC12H6Cl2F4N2O
Molecular Weight341.09 g/mol
Exact Mass339.98
IUPAC Name2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde
SMILESCn1nc(-c2cc(C=O)c(Cl)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H6Cl2F4N2O/c1-20-11(12(16,17)18)9(14)10(19-20)6-2-5(4-21)7(13)3-8(6)15/h2-4H,1H3
InChIKeyZSSRSUBTIJYIOJ-UHFFFAOYSA-N
XLogP4.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.09
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde?
The IUPAC name of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde (CID 12007132) is 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde is Cn1nc(-c2cc(C=O)c(Cl)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde?
The InChIKey is ZSSRSUBTIJYIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F4N2O/c1-20-11(12(16,17)18)9(14)10(19-20)6-2-5(4-21)7(13)3-8(6)15/h2-4H,1H3.
What are the key properties of 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde?
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde has a molecular weight of 341.09 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorobenzaldehyde is sourced from PubChem (CID 12007132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).