4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one

C28H36N4O2S2 — CID 118541984

IUPAC4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C)cc1.CSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C)cc1
InChIInChI=1S/2C14H18N2OS/c2*1-9(2)16-14(17)10(3)13(15-16)11-5-7-12(18-4)8-6-11/h2*5-9,15H,1-4H3
InChIKeyPKQHRLMTBQUXFF-UHFFFAOYSA-N
MW524.76 g/mol
LogP6.91
Rot. Bonds6

About 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one

4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 118541984) has the molecular formula C28H36N4O2S2 and a molecular weight of 524.76 g/mol. Its IUPAC name is 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID118541984
Molecular FormulaC28H36N4O2S2
Molecular Weight524.76 g/mol
Exact Mass524.23
IUPAC Name4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one
SMILESCSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C)cc1.CSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C)cc1
InChIInChI=1S/2C14H18N2OS/c2*1-9(2)16-14(17)10(3)13(15-16)11-5-7-12(18-4)8-6-11/h2*5-9,15H,1-4H3
InChIKeyPKQHRLMTBQUXFF-UHFFFAOYSA-N
XLogP6.91
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one (CID 118541984) is 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one is CSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C)cc1.CSc1ccc(-c2[nH]n(C(C)C)c(=O)c2C)cc1.
What is the InChIKey of 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is PKQHRLMTBQUXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18N2OS/c2*1-9(2)16-14(17)10(3)13(15-16)11-5-7-12(18-4)8-6-11/h2*5-9,15H,1-4H3.
What are the key properties of 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one?
4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 524.76 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-methylsulfanylphenyl)-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 118541984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).