1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde

C15H18N2O — CID 63272590

IUPAC1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1ccccc1Cn1cc(C=O)c(C(C)C)n1
InChIInChI=1S/C15H18N2O/c1-11(2)15-14(10-18)9-17(16-15)8-13-7-5-4-6-12(13)3/h4-7,9-11H,8H2,1-3H3
InChIKeyCKSPXAPNWOMPBL-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.18
Rot. Bonds4

About 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde

1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 63272590) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID63272590
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde
SMILESCc1ccccc1Cn1cc(C=O)c(C(C)C)n1
InChIInChI=1S/C15H18N2O/c1-11(2)15-14(10-18)9-17(16-15)8-13-7-5-4-6-12(13)3/h4-7,9-11H,8H2,1-3H3
InChIKeyCKSPXAPNWOMPBL-UHFFFAOYSA-N
XLogP3.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde (CID 63272590) is 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde is Cc1ccccc1Cn1cc(C=O)c(C(C)C)n1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is CKSPXAPNWOMPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11(2)15-14(10-18)9-17(16-15)8-13-7-5-4-6-12(13)3/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde?
1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 242.32 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63272590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).