5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one

C16H18N4O2S — CID 3164616

IUPAC5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H18N4O2S/c1-8-12(15(21)19-17-8)14(13-9(2)18-20-16(13)22)10-4-6-11(23-3)7-5-10/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyBQFAVSLKHODAPH-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.24
Rot. Bonds4

About 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 3164616) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one
PubChem CID3164616
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H18N4O2S/c1-8-12(15(21)19-17-8)14(13-9(2)18-20-16(13)22)10-4-6-11(23-3)7-5-10/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyBQFAVSLKHODAPH-UHFFFAOYSA-N
XLogP2.24
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-(p-Tolylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2911710
4,4'-(Phenylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3273921
1,2-dihydro-4-((4-(methylthio)phenyl)methyl)-5-(trifluoromethyl)-3H-pyrazol-3-one
CID 9860728
4-[4-(Ethylthio)benzyl]-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10638080
4-[(4-Methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10756878
1,2-dihydro-4-[[4-methylthiophenyl]methyl]-5-methyl-3H-pyrazol-3-one
CID 44350983
4-[(4-Butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10544391
4-[(4-Propan-2-ylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10829184
4,4'-{[4-(propan-2-yl)phenyl]methanediyl}bis(3-methyl-1H-pyrazol-5-ol)
CID 2920641
4-Benzyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 157386108
4-[(4-Methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 158701498
4-[(4-Ethylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one;4-[(4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 160774185

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one (CID 3164616) is 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one is CSc1ccc(C(c2c(C)[nH][nH]c2=O)c2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is BQFAVSLKHODAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-8-12(15(21)19-17-8)14(13-9(2)18-20-16(13)22)10-4-6-11(23-3)7-5-10/h4-7,14H,1-3H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 330.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(4-methylsulfanylphenyl)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3164616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).