1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde

C16H16N4O — CID 63275206

IUPAC1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
SMILESCc1cccc(Cn2cc(C=O)c(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C16H16N4O/c1-12-4-3-5-13(6-12)8-20-10-15(11-21)16(18-20)14-7-17-19(2)9-14/h3-7,9-11H,8H2,1-2H3
InChIKeyJROGSIUEQFTKHT-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.45
Rot. Bonds4

About 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde

1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde (PubChem CID 63275206) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
PubChem CID63275206
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde
SMILESCc1cccc(Cn2cc(C=O)c(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C16H16N4O/c1-12-4-3-5-13(6-12)8-20-10-15(11-21)16(18-20)14-7-17-19(2)9-14/h3-7,9-11H,8H2,1-2H3
InChIKeyJROGSIUEQFTKHT-UHFFFAOYSA-N
XLogP2.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde (CID 63275206) is 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde is Cc1cccc(Cn2cc(C=O)c(-c3cnn(C)c3)n2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
The InChIKey is JROGSIUEQFTKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12-4-3-5-13(6-12)8-20-10-15(11-21)16(18-20)14-7-17-19(2)9-14/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde?
1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde has a molecular weight of 280.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63275206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).