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

C12H7Cl3F2N2O2 — CID 15672172

IUPAC2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
SMILESCn1nc(-c2cc(C=O)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl3F2N2O2/c1-19-11(21-12(16)17)9(15)10(18-19)6-2-5(4-20)7(13)3-8(6)14/h2-4,12H,1H3
InChIKeyCQYHJGNPRONGMP-UHFFFAOYSA-N
MW355.56 g/mol
LogP4.46
Rot. Bonds4

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

2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde (PubChem CID 15672172) has the molecular formula C12H7Cl3F2N2O2 and a molecular weight of 355.56 g/mol. Its IUPAC name is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
PubChem CID15672172
Molecular FormulaC12H7Cl3F2N2O2
Molecular Weight355.56 g/mol
Exact Mass353.95
IUPAC Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
SMILESCn1nc(-c2cc(C=O)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl3F2N2O2/c1-19-11(21-12(16)17)9(15)10(18-19)6-2-5(4-20)7(13)3-8(6)14/h2-4,12H,1H3
InChIKeyCQYHJGNPRONGMP-UHFFFAOYSA-N
XLogP4.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde?
The IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde (CID 15672172) is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde.
What is the SMILES notation for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde?
The canonical SMILES for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde is Cn1nc(-c2cc(C=O)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]benzaldehyde?
The InChIKey is CQYHJGNPRONGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3F2N2O2/c1-19-11(21-12(16)17)9(15)10(18-19)6-2-5(4-20)7(13)3-8(6)14/h2-4,12H,1H3.
What are the key properties of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde?
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde has a molecular weight of 355.56 g/mol, XLogP of 4.46, 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]benzaldehyde is sourced from PubChem (CID 15672172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).