4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H20N6O2S — CID 166219590

IUPAC4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SCC2Cc3ccccc3O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N6O2S/c1-14-19(20(28)27(25(14)2)16-9-4-3-5-10-16)26-21(22-23-24-26)30-13-17-12-15-8-6-7-11-18(15)29-17/h3-11,17H,12-13H2,1-2H3
InChIKeyNDNCIURITFFXJW-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.56
Rot. Bonds5

About 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 166219590) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID166219590
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(-n2nnnc2SCC2Cc3ccccc3O2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20N6O2S/c1-14-19(20(28)27(25(14)2)16-9-4-3-5-10-16)26-21(22-23-24-26)30-13-17-12-15-8-6-7-11-18(15)29-17/h3-11,17H,12-13H2,1-2H3
InChIKeyNDNCIURITFFXJW-UHFFFAOYSA-N
XLogP2.56
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
1,5-dimethyl-2-phenyl-4-[5-[(2-propan-2-ylphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 167971654
2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]acetic acid
CID 66348185
3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 166200848
4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
2-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]ethanol
CID 66365603
1,5-dimethyl-4-[5-[2-(3-methylimidazol-4-yl)ethylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166203544
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-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 42068770
4-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 112803072

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 166219590) is 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2nnnc2SCC2Cc3ccccc3O2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is NDNCIURITFFXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-19(20(28)27(25(14)2)16-9-4-3-5-10-16)26-21(22-23-24-26)30-13-17-12-15-8-6-7-11-18(15)29-17/h3-11,17H,12-13H2,1-2H3.
What are the key properties of 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 420.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 166219590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).