5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde

C18H16N2OS — CID 71565173

IUPAC5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1ccc(SCc2ccccc2)c(-c2[nH]ncc2C=O)c1
InChIInChI=1S/C18H16N2OS/c1-13-7-8-17(22-12-14-5-3-2-4-6-14)16(9-13)18-15(11-21)10-19-20-18/h2-11H,12H2,1H3,(H,19,20)
InChIKeyZQLJJPWOQGSBSP-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.49
Rot. Bonds5

About 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde

5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde (PubChem CID 71565173) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
PubChem CID71565173
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
SMILESCc1ccc(SCc2ccccc2)c(-c2[nH]ncc2C=O)c1
InChIInChI=1S/C18H16N2OS/c1-13-7-8-17(22-12-14-5-3-2-4-6-14)16(9-13)18-15(11-21)10-19-20-18/h2-11H,12H2,1H3,(H,19,20)
InChIKeyZQLJJPWOQGSBSP-UHFFFAOYSA-N
XLogP4.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-benzylsulfonyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde
CID 71565179
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
[5-(2-hydroxy-5-methylphenyl)-1H-pyrazol-4-yl]-phenylmethanone
CID 135920556
4-benzylsulfanyl-1H-pyrazol-5-amine
CID 78969078
5-(2-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 4067971
5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde
CID 112709308
2-(2-benzylsulfanyl-5-methylphenyl)indolizine-1-carboxylic acid
CID 5137165
2-[4-(2-benzylsulfanyl-5-methylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3450759
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
2-[6-(2-benzylsulfanyl-5-methylphenyl)imidazo[2,1-b][1,3]thiazol-2-yl]acetic acid
CID 3874646
3-benzylsulfanyl-2-methoxybenzaldehyde
CID 177043048

Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde (CID 71565173) is 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde is Cc1ccc(SCc2ccccc2)c(-c2[nH]ncc2C=O)c1.
What is the InChIKey of 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is ZQLJJPWOQGSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-13-7-8-17(22-12-14-5-3-2-4-6-14)16(9-13)18-15(11-21)10-19-20-18/h2-11H,12H2,1H3,(H,19,20).
What are the key properties of 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde?
5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 308.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylsulfanyl-5-methylphenyl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 71565173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).