2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride

C12H6Cl4F2N2O2 — CID 15346389

IUPAC2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride
SMILESCn1nc(-c2cc(C(=O)Cl)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H6Cl4F2N2O2/c1-20-11(22-12(17)18)8(15)9(19-20)4-2-5(10(16)21)7(14)3-6(4)13/h2-3,12H,1H3
InChIKeyVGPHXXQSCHDLBH-UHFFFAOYSA-N
MW390.00 g/mol
LogP5.03
Rot. Bonds4

About 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride

2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride (PubChem CID 15346389) has the molecular formula C12H6Cl4F2N2O2 and a molecular weight of 390.00 g/mol. Its IUPAC name is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride.

Molecular Properties

Compound Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride
PubChem CID15346389
Molecular FormulaC12H6Cl4F2N2O2
Molecular Weight390.00 g/mol
Exact Mass387.92
IUPAC Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride
SMILESCn1nc(-c2cc(C(=O)Cl)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H6Cl4F2N2O2/c1-20-11(22-12(17)18)8(15)9(19-20)4-2-5(10(16)21)7(14)3-6(4)13/h2-3,12H,1H3
InChIKeyVGPHXXQSCHDLBH-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.00
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride?
The IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride (CID 15346389) is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride.
What is the SMILES notation for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride?
The canonical SMILES for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride is Cn1nc(-c2cc(C(=O)Cl)c(Cl)cc2Cl)c(Cl)c1OC(F)F.
What is the InChIKey of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride?
The InChIKey is VGPHXXQSCHDLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4F2N2O2/c1-20-11(22-12(17)18)8(15)9(19-20)4-2-5(10(16)21)7(14)3-6(4)13/h2-3,12H,1H3.
What are the key properties of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride?
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride has a molecular weight of 390.00 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride is sourced from PubChem (CID 15346389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).