4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde

C12H9BrF2N2O2 — CID 177176215

IUPAC4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde
SMILESCn1nc(Br)cc1-c1ccc(C=O)c(OC(F)F)c1
InChIInChI=1S/C12H9BrF2N2O2/c1-17-9(5-11(13)16-17)7-2-3-8(6-18)10(4-7)19-12(14)15/h2-6,12H,1H3
InChIKeyCKWILBZMTSBSCN-UHFFFAOYSA-N
MW331.12 g/mol
LogP3.26
Rot. Bonds4

About 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde

4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde (PubChem CID 177176215) has the molecular formula C12H9BrF2N2O2 and a molecular weight of 331.12 g/mol. Its IUPAC name is 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde
PubChem CID177176215
Molecular FormulaC12H9BrF2N2O2
Molecular Weight331.12 g/mol
Exact Mass329.98
IUPAC Name4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde
SMILESCn1nc(Br)cc1-c1ccc(C=O)c(OC(F)F)c1
InChIInChI=1S/C12H9BrF2N2O2/c1-17-9(5-11(13)16-17)7-2-3-8(6-18)10(4-7)19-12(14)15/h2-6,12H,1H3
InChIKeyCKWILBZMTSBSCN-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 53.26
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 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde?
The IUPAC name of 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde (CID 177176215) is 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde.
What is the SMILES notation for 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde?
The canonical SMILES for 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde is Cn1nc(Br)cc1-c1ccc(C=O)c(OC(F)F)c1.
What is the InChIKey of 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde?
The InChIKey is CKWILBZMTSBSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2/c1-17-9(5-11(13)16-17)7-2-3-8(6-18)10(4-7)19-12(14)15/h2-6,12H,1H3.
What are the key properties of 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde?
4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde has a molecular weight of 331.12 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1-methylpyrazol-5-yl)-2-(difluoromethoxy)benzaldehyde is sourced from PubChem (CID 177176215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).