1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one

C20H20N6OS — CID 17429266

IUPAC1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1ccc(CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H20N6OS/c1-14-9-11-16(12-10-14)13-28-20-21-22-23-25(20)18-15(2)24(3)26(19(18)27)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyJPGWDLDCWKIYPO-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.06
Rot. Bonds5

About 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one (PubChem CID 17429266) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
PubChem CID17429266
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
SMILESCc1ccc(CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H20N6OS/c1-14-9-11-16(12-10-14)13-28-20-21-22-23-25(20)18-15(2)24(3)26(19(18)27)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3
InChIKeyJPGWDLDCWKIYPO-UHFFFAOYSA-N
XLogP3.06
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,5-dimethyl-4-[5-[(2-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17416334
1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 167971654
1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 60603777
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 112803072
4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
1,5-dimethyl-4-[5-[2-(5-methylthiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 18225511
1,5-dimethyl-4-[5-[2-(3-methylimidazol-4-yl)ethylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166203544
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42068770
3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 166200848
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1250062
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166219590

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one (CID 17429266) is 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one is Cc1ccc(CSc2nnnn2-c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?
The InChIKey is JPGWDLDCWKIYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-14-9-11-16(12-10-14)13-28-20-21-22-23-25(20)18-15(2)24(3)26(19(18)27)17-7-5-4-6-8-17/h4-12H,13H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one has a molecular weight of 392.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 17429266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).