3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde

C14H11BrF4N2O2 — CID 17024767

IUPAC3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1nc(C(F)F)c(Br)c1C(F)F
InChIInChI=1S/C14H11BrF4N2O2/c1-23-9-3-2-7(6-22)4-8(9)5-21-12(14(18)19)10(15)11(20-21)13(16)17/h2-4,6,13-14H,5H2,1H3
InChIKeyNTZOFFZLHVNSSA-UHFFFAOYSA-N
MW395.15 g/mol
LogP4.39
Rot. Bonds6

About 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde

3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde (PubChem CID 17024767) has the molecular formula C14H11BrF4N2O2 and a molecular weight of 395.15 g/mol. Its IUPAC name is 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde
PubChem CID17024767
Molecular FormulaC14H11BrF4N2O2
Molecular Weight395.15 g/mol
Exact Mass393.99
IUPAC Name3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1nc(C(F)F)c(Br)c1C(F)F
InChIInChI=1S/C14H11BrF4N2O2/c1-23-9-3-2-7(6-22)4-8(9)5-21-12(14(18)19)10(15)11(20-21)13(16)17/h2-4,6,13-14H,5H2,1H3
InChIKeyNTZOFFZLHVNSSA-UHFFFAOYSA-N
XLogP4.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.15
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde 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 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde (CID 17024767) is 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1nc(C(F)F)c(Br)c1C(F)F.
What is the InChIKey of 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde?
The InChIKey is NTZOFFZLHVNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4N2O2/c1-23-9-3-2-7(6-22)4-8(9)5-21-12(14(18)19)10(15)11(20-21)13(16)17/h2-4,6,13-14H,5H2,1H3.
What are the key properties of 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde?
3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde has a molecular weight of 395.15 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 17024767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).