5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde

C14H16N2O2S — CID 118538032

IUPAC5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-9(2)16-14(18)12(8-17)13(15-16)10-4-6-11(19-3)7-5-10/h4-9,15H,1-3H3
InChIKeyAIGXNWOAWQFCMW-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.96
Rot. Bonds4

About 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde

5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde (PubChem CID 118538032) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
PubChem CID118538032
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
SMILESCSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-9(2)16-14(18)12(8-17)13(15-16)10-4-6-11(19-3)7-5-10/h4-9,15H,1-3H3
InChIKeyAIGXNWOAWQFCMW-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluoro-4-methylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538058
2-methyl-5-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538178
5-(3-fluoro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118538213
5-(2-fluorophenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde
CID 118538541
2-methyl-5-(4-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 86063726
2-methyl-5-(3-methylsulfanylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118537883
5-(3-chloro-4-methylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118537909
2,4-dimethyl-5-(3-methylsulfanylphenyl)-1H-pyrazol-3-one
CID 118537931
5-(4-ethylsulfanylphenyl)-2-methyl-3-oxo-1H-pyrazole-4-carbaldehyde
CID 118537933
5-Hydroxy-1-methyl-3-[4-(propan-2-ylsulfanyl)phenyl]-1H-pyrazole-4-carbaldehyde
CID 118537972
5-(4-ethylsulfanylphenyl)-2,4-dimethyl-1H-pyrazol-3-one
CID 118538010
5-(4-ethylsulfanylphenyl)-2-methyl-1H-pyrazol-3-one
CID 118538013

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde (CID 118538032) is 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde is CSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C=O)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
The InChIKey is AIGXNWOAWQFCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)16-14(18)12(8-17)13(15-16)10-4-6-11(19-3)7-5-10/h4-9,15H,1-3H3.
What are the key properties of 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde?
5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde has a molecular weight of 276.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-3-oxo-2-propan-2-yl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 118538032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).