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

C12H8Cl2F2N2O2 — CID 15220189

IUPAC2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
SMILESCn1nc(-c2ccc(Cl)c(C=O)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Cl2F2N2O2/c1-18-11(20-12(15)16)9(14)10(17-18)6-2-3-8(13)7(4-6)5-19/h2-5,12H,1H3
InChIKeyZQHBQXSKGFZQKU-UHFFFAOYSA-N
MW321.11 g/mol
LogP3.81
Rot. Bonds4

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

2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde (PubChem CID 15220189) has the molecular formula C12H8Cl2F2N2O2 and a molecular weight of 321.11 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
PubChem CID15220189
Molecular FormulaC12H8Cl2F2N2O2
Molecular Weight321.11 g/mol
Exact Mass319.99
IUPAC Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
SMILESCn1nc(-c2ccc(Cl)c(C=O)c2)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Cl2F2N2O2/c1-18-11(20-12(15)16)9(14)10(17-18)6-2-3-8(13)7(4-6)5-19/h2-5,12H,1H3
InChIKeyZQHBQXSKGFZQKU-UHFFFAOYSA-N
XLogP3.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde?
The IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde (CID 15220189) is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde?
The canonical SMILES for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde is Cn1nc(-c2ccc(Cl)c(C=O)c2)c(Cl)c1OC(F)F.
What is the InChIKey of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde?
The InChIKey is ZQHBQXSKGFZQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F2N2O2/c1-18-11(20-12(15)16)9(14)10(17-18)6-2-3-8(13)7(4-6)5-19/h2-5,12H,1H3.
What are the key properties of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde?
2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde has a molecular weight of 321.11 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde is sourced from PubChem (CID 15220189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).