3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde

C18H16N2O3 — CID 82039924

IUPAC3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde
SMILESCOc1cc(C=O)cc(-c2cnn(-c3ccccc3)c2)c1OC
InChIInChI=1S/C18H16N2O3/c1-22-17-9-13(12-21)8-16(18(17)23-2)14-10-19-20(11-14)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyTXNANMKEDMBTDH-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.37
Rot. Bonds5

About 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde

3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde (PubChem CID 82039924) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde
PubChem CID82039924
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde
SMILESCOc1cc(C=O)cc(-c2cnn(-c3ccccc3)c2)c1OC
InChIInChI=1S/C18H16N2O3/c1-22-17-9-13(12-21)8-16(18(17)23-2)14-10-19-20(11-14)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyTXNANMKEDMBTDH-UHFFFAOYSA-N
XLogP3.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(1-methylpyrazol-4-yl)benzaldehyde
CID 82039718
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
6,7-dimethoxy-4-[1-(3-methoxyphenyl)pyrazol-4-yl]cinnoline;formic acid
CID 162150119
3-(3-chloro-2-methylphenyl)-4,5-dimethoxybenzaldehyde
CID 82039295
ethyl 4-(5-formyl-2,3-dimethoxyphenyl)benzoate
CID 134840872
3-(2,5-difluorophenyl)-4,5-dimethoxybenzaldehyde
CID 82039124
3-methoxy-5-(3-methylsulfonylphenyl)-4-phenylmethoxybenzaldehyde
CID 176513470
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 17471481
6,7-dimethoxy-4-[1-(3-methoxyphenyl)pyrazol-4-yl]cinnoline
CID 24745292
(4-formyl-2-methoxyphenyl) 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2333893
3-methoxy-2-methyl-6-[3-methyl-4-(1-phenylpyrazol-4-yl)-1,2-oxazol-5-yl]phenol
CID 2088964
4-(4-chlorophenyl)-1-phenylpyrazole
CID 4152296

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde (CID 82039924) is 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde is COc1cc(C=O)cc(-c2cnn(-c3ccccc3)c2)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde?
The InChIKey is TXNANMKEDMBTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-22-17-9-13(12-21)8-16(18(17)23-2)14-10-19-20(11-14)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde?
3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde has a molecular weight of 308.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 82039924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).