1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde

C12H12N2O2 — CID 7062179

IUPAC1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccccc2)c1C=O
InChIInChI=1S/C12H12N2O2/c1-9-11(8-15)12(14(2)13-9)16-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyWCLPDOWYSKMISR-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.33
Rot. Bonds3

About 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde

1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde (PubChem CID 7062179) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde
PubChem CID7062179
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Oc2ccccc2)c1C=O
InChIInChI=1S/C12H12N2O2/c1-9-11(8-15)12(14(2)13-9)16-10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKeyWCLPDOWYSKMISR-UHFFFAOYSA-N
XLogP2.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.33
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 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde (CID 7062179) is 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde is Cc1nn(C)c(Oc2ccccc2)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde?
The InChIKey is WCLPDOWYSKMISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-11(8-15)12(14(2)13-9)16-10-6-4-3-5-7-10/h3-8H,1-2H3.
What are the key properties of 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde?
1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde has a molecular weight of 216.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-phenoxypyrazole-4-carbaldehyde is sourced from PubChem (CID 7062179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).