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

C12H7Cl2F3N2O2 — CID 11809922

IUPAC2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde
SMILESCn1nc(-c2cc(C=O)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c1-19-11(21-12(16)17)9(14)10(18-19)6-2-5(4-20)7(13)3-8(6)15/h2-4,12H,1H3
InChIKeyODQGJVQLIXXCPI-UHFFFAOYSA-N
MW339.10 g/mol
LogP3.95
Rot. Bonds4

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

2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde (PubChem CID 11809922) has the molecular formula C12H7Cl2F3N2O2 and a molecular weight of 339.10 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde
PubChem CID11809922
Molecular FormulaC12H7Cl2F3N2O2
Molecular Weight339.10 g/mol
Exact Mass337.98
IUPAC Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde
SMILESCn1nc(-c2cc(C=O)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H7Cl2F3N2O2/c1-19-11(21-12(16)17)9(14)10(18-19)6-2-5(4-20)7(13)3-8(6)15/h2-4,12H,1H3
InChIKeyODQGJVQLIXXCPI-UHFFFAOYSA-N
XLogP3.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.10
LogP ≤ 53.95
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-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde?
The IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde (CID 11809922) is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde is Cn1nc(-c2cc(C=O)c(Cl)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde?
The InChIKey is ODQGJVQLIXXCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O2/c1-19-11(21-12(16)17)9(14)10(18-19)6-2-5(4-20)7(13)3-8(6)15/h2-4,12H,1H3.
What are the key properties of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde?
2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzaldehyde has a molecular weight of 339.10 g/mol, XLogP of 3.95, 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]-4-fluorobenzaldehyde is sourced from PubChem (CID 11809922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).