3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde

C14H14N2OS — CID 10038140

IUPAC3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde
SMILESC=CCSc1c(C=O)c(C)nn1-c1ccccc1
InChIInChI=1S/C14H14N2OS/c1-3-9-18-14-13(10-17)11(2)15-16(14)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3
InChIKeyQNUNKJJRZYMIOI-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.27
Rot. Bonds5

About 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde

3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde (PubChem CID 10038140) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde
PubChem CID10038140
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde
SMILESC=CCSc1c(C=O)c(C)nn1-c1ccccc1
InChIInChI=1S/C14H14N2OS/c1-3-9-18-14-13(10-17)11(2)15-16(14)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3
InChIKeyQNUNKJJRZYMIOI-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde (CID 10038140) is 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde is C=CCSc1c(C=O)c(C)nn1-c1ccccc1.
What is the InChIKey of 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde?
The InChIKey is QNUNKJJRZYMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-3-9-18-14-13(10-17)11(2)15-16(14)12-7-5-4-6-8-12/h3-8,10H,1,9H2,2H3.
What are the key properties of 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde?
3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde has a molecular weight of 258.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazole-4-carbaldehyde is sourced from PubChem (CID 10038140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).