1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

C14H16N2O2 — CID 43647221

IUPAC1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOc1ccc(Cn2nc(C)c(C=O)c2C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-14(9-17)11(2)16(15-10)8-12-4-6-13(18-3)7-5-12/h4-7,9H,8H2,1-3H3
InChIKeyMVTAXJHLUMWNBU-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.37
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde

1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 43647221) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID43647221
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCOc1ccc(Cn2nc(C)c(C=O)c2C)cc1
InChIInChI=1S/C14H16N2O2/c1-10-14(9-17)11(2)16(15-10)8-12-4-6-13(18-3)7-5-12/h4-7,9H,8H2,1-3H3
InChIKeyMVTAXJHLUMWNBU-UHFFFAOYSA-N
XLogP2.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.37
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 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde (CID 43647221) is 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is COc1ccc(Cn2nc(C)c(C=O)c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is MVTAXJHLUMWNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-14(9-17)11(2)16(15-10)8-12-4-6-13(18-3)7-5-12/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde?
1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 43647221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).