2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde

C14H16N2O2 — CID 12787287

IUPAC2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde
SMILESCC(C)c1c(C=O)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H16N2O2/c1-10(2)13-12(9-17)15(3)16(14(13)18)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyVFOYKVVZWZVPFZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.11
Rot. Bonds3

About 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde

2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde (PubChem CID 12787287) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde
PubChem CID12787287
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde
SMILESCC(C)c1c(C=O)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H16N2O2/c1-10(2)13-12(9-17)15(3)16(14(13)18)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyVFOYKVVZWZVPFZ-UHFFFAOYSA-N
XLogP2.11
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.11
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 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde?
The IUPAC name of 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde (CID 12787287) is 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde is CC(C)c1c(C=O)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde?
The InChIKey is VFOYKVVZWZVPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10(2)13-12(9-17)15(3)16(14(13)18)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde?
2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde has a molecular weight of 244.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-1-phenyl-4-propan-2-ylpyrazole-3-carbaldehyde is sourced from PubChem (CID 12787287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).