3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde

C12H14N2O — CID 151499107

IUPAC3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde
SMILESCC1=CC(C)N(C=O)N1c1ccccc1
InChIInChI=1S/C12H14N2O/c1-10-8-11(2)14(13(10)9-15)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyPQAPIJRCEZFXBH-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.17
Rot. Bonds2

About 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde

3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde (PubChem CID 151499107) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde
PubChem CID151499107
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde
SMILESCC1=CC(C)N(C=O)N1c1ccccc1
InChIInChI=1S/C12H14N2O/c1-10-8-11(2)14(13(10)9-15)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyPQAPIJRCEZFXBH-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde?
The IUPAC name of 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde (CID 151499107) is 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde.
What is the SMILES notation for 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde?
The canonical SMILES for 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde is CC1=CC(C)N(C=O)N1c1ccccc1.
What is the InChIKey of 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde?
The InChIKey is PQAPIJRCEZFXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-10-8-11(2)14(13(10)9-15)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde?
3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde has a molecular weight of 202.26 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenyl-3H-pyrazole-2-carbaldehyde is sourced from PubChem (CID 151499107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).