1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde

C14H16N2O — CID 115036746

IUPAC1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
SMILESCc1ccc(-n2nc(C=O)cc2C(C)C)cc1
InChIInChI=1S/C14H16N2O/c1-10(2)14-8-12(9-17)15-16(14)13-6-4-11(3)5-7-13/h4-10H,1-3H3
InChIKeyPWQIPXJLRKUDBJ-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.12
Rot. Bonds3

About 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde

1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde (PubChem CID 115036746) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
PubChem CID115036746
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
SMILESCc1ccc(-n2nc(C=O)cc2C(C)C)cc1
InChIInChI=1S/C14H16N2O/c1-10(2)14-8-12(9-17)15-16(14)13-6-4-11(3)5-7-13/h4-10H,1-3H3
InChIKeyPWQIPXJLRKUDBJ-UHFFFAOYSA-N
XLogP3.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115053033
1-(4-hydroxyphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115037723
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 22831933
1-(2-hydroxyphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115037721
3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 105486843
4-(3-methyl-5-propan-2-ylpyrazol-1-yl)pyridine
CID 118344839
1-(4-fluorophenyl)-5-(2-methylpropyl)pyrazole-3-carbaldehyde
CID 118512828
1-(4-methylphenyl)pyrazole-3-carbaldehyde
CID 13432477
5-ethyl-1-phenylpyrazole-3-carbaldehyde
CID 115021958
2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 144862827
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]benzaldehyde
CID 156501566
3-formyl-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 18177264

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde (CID 115036746) is 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde is Cc1ccc(-n2nc(C=O)cc2C(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
The InChIKey is PWQIPXJLRKUDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10(2)14-8-12(9-17)15-16(14)13-6-4-11(3)5-7-13/h4-10H,1-3H3.
What are the key properties of 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde?
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde has a molecular weight of 228.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 115036746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).