2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde

C14H16N2O2S — CID 118537972

IUPAC2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCC(C)Sc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-9(2)19-11-6-4-10(5-7-11)13-12(8-17)14(18)16(3)15-13/h4-9,15H,1-3H3
InChIKeyGDHZOGLCOMXFAR-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.69
Rot. Bonds4

About 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde

2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 118537972) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID118537972
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCC(C)Sc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-9(2)19-11-6-4-10(5-7-11)13-12(8-17)14(18)16(3)15-13/h4-9,15H,1-3H3
InChIKeyGDHZOGLCOMXFAR-UHFFFAOYSA-N
XLogP2.69
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chloro-4-fluorophenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538035
4-(4-propan-2-ylsulfanylphenyl)pyrimidine-2-carbaldehyde
CID 116900258
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
4-propan-2-ylsulfanylbenzenesulfonyl fluoride
CID 82475958
4-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)-N-methylbenzenesulfonamide
CID 129057200
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
(2Z)-2-[(4-propan-2-ylsulfanylphenyl)methylidene]cyclohexan-1-one
CID 68642780
N-[[5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79485483
2-(4-propan-2-ylsulfanylphenyl)propanoate
CID 78422660
2-(4-methylphenyl)sulfanylpropanal
CID 10081010
(2S)-2-(4-methylphenyl)sulfanylpropanal
CID 10352285
3-(4-propan-2-ylsulfanylphenyl)sulfanyl-1H-pyridazin-6-one
CID 22750786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde (CID 118537972) is 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde is CC(C)Sc1ccc(-c2[nH]n(C)c(=O)c2C=O)cc1.
What is the InChIKey of 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is GDHZOGLCOMXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)19-11-6-4-10(5-7-11)13-12(8-17)14(18)16(3)15-13/h4-9,15H,1-3H3.
What are the key properties of 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde?
2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 276.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-5-(4-propan-2-ylsulfanylphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118537972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).