5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde

C22H24N2OS — CID 90916998

IUPAC5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(SCc2ccc(C(C)(C)C)cc2)c1C=O
InChIInChI=1S/C22H24N2OS/c1-16-20(14-25)21(24(23-16)19-8-6-5-7-9-19)26-15-17-10-12-18(13-11-17)22(2,3)4/h5-14H,15H2,1-4H3
InChIKeyQYLYLZGLHOJMOX-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.58
Rot. Bonds5

About 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde

5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde (PubChem CID 90916998) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
PubChem CID90916998
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde
SMILESCc1nn(-c2ccccc2)c(SCc2ccc(C(C)(C)C)cc2)c1C=O
InChIInChI=1S/C22H24N2OS/c1-16-20(14-25)21(24(23-16)19-8-6-5-7-9-19)26-15-17-10-12-18(13-11-17)22(2,3)4/h5-14H,15H2,1-4H3
InChIKeyQYLYLZGLHOJMOX-UHFFFAOYSA-N
XLogP5.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.58
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-1-phenyl-5-phenylsulfanylpyrazole-4-carbaldehyde
CID 20983399
3-methyl-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-phenylpyrazole-4-carbaldehyde
CID 63801876
3-methyl-5-(2-methyloxolan-3-yl)sulfanyl-1-phenylpyrazole-4-carbaldehyde
CID 107761112
(4-tert-butylphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913484
5-(2-ethoxyethoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 46398505
3-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]-1-phenylpyrazole-4-carbaldehyde
CID 60890620
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
N-methyl-1-(3-methyl-1-phenyl-5-prop-2-enylsulfanylpyrazol-4-yl)methanimine oxide
CID 10266077
1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 170653080
5-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60979842
(E)-3-[5-[(4-tert-butylphenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 170872259
3-methyl-1-phenyl-5-[propan-2-yl(propyl)amino]pyrazole-4-carbaldehyde
CID 43269732

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde (CID 90916998) is 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde is Cc1nn(-c2ccccc2)c(SCc2ccc(C(C)(C)C)cc2)c1C=O.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is QYLYLZGLHOJMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-16-20(14-25)21(24(23-16)19-8-6-5-7-9-19)26-15-17-10-12-18(13-11-17)22(2,3)4/h5-14H,15H2,1-4H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde?
5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 364.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-methyl-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 90916998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).