3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde

C17H14N2OS — CID 20983399

IUPAC3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(Sc2ccccc2)c1C=O
InChIInChI=1S/C17H14N2OS/c1-13-16(12-20)17(21-15-10-6-3-7-11-15)19(18-13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyOIKNIYSONIKISW-UHFFFAOYSA-N
MW294.38 g/mol
LogP4.14
Rot. Bonds4

About 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde

3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde (PubChem CID 20983399) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
PubChem CID20983399
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(Sc2ccccc2)c1C=O
InChIInChI=1S/C17H14N2OS/c1-13-16(12-20)17(21-15-10-6-3-7-11-15)19(18-13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKeyOIKNIYSONIKISW-UHFFFAOYSA-N
XLogP4.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde
CID 63801876
(E)-1-(4-chlorophenyl)-3-(3-methyl-1-phenyl-5-phenylsulfanylpyrazol-4-yl)prop-2-en-1-one
CID 51350080
5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 90916998
3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde
CID 107761112
N-[[5-(2-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 141088217
5-(4-methoxyphenyl)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 156773816
(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-fluorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
CID 25148707
(E)-N-[(6-chloro-3-pyridinyl)methoxy]-1-[5-(4-methoxyphenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methanimine
CID 25148449
3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde
CID 60890620
5-(2-ethoxyethoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 46398505
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60979842
3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde
CID 43269732

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde (CID 20983399) is 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)c(Sc2ccccc2)c1C=O.
What is the InChIKey of 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde?
The InChIKey is OIKNIYSONIKISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-13-16(12-20)17(21-15-10-6-3-7-11-15)19(18-13)14-8-4-2-5-9-14/h2-12H,1H3.
What are the key properties of 3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde?
3-methyl-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde has a molecular weight of 294.38 g/mol, XLogP of 4.14, 4 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-phenylsulfanylpyrazole-4-carbaldehyde is sourced from PubChem (CID 20983399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).