3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one

C21H19N7O3S — CID 166200848

IUPAC3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
SMILESCc1c(-n2nnnc2SCCn2c(=O)oc3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N7O3S/c1-14-18(19(29)28(25(14)2)15-8-4-3-5-9-15)27-20(22-23-24-27)32-13-12-26-16-10-6-7-11-17(16)31-21(26)30/h3-11H,12-13H2,1-2H3
InChIKeyIGMGKEQWBAGWKO-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.16
Rot. Bonds6

About 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one

3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one (PubChem CID 166200848) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
PubChem CID166200848
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
SMILESCc1c(-n2nnnc2SCCn2c(=O)oc3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H19N7O3S/c1-14-18(19(29)28(25(14)2)15-8-4-3-5-9-15)27-20(22-23-24-27)32-13-12-26-16-10-6-7-11-17(16)31-21(26)30/h3-11H,12-13H2,1-2H3
InChIKeyIGMGKEQWBAGWKO-UHFFFAOYSA-N
XLogP2.16
TPSA105.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[5-[2-(2-chlorophenyl)ethylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 52794497
3-[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 33277715
1,5-dimethyl-4-[5-[(4-methylphenyl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 17429266
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-4-[5-[2-(3-methylimidazol-4-yl)ethylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166203544
4-[5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 166219590
3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 46573150
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-[(4-bromo-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 112803072
1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 60603777

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one (CID 166200848) is 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one is Cc1c(-n2nnnc2SCCn2c(=O)oc3ccccc32)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one?
The InChIKey is IGMGKEQWBAGWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-14-18(19(29)28(25(14)2)15-8-4-3-5-9-15)27-20(22-23-24-27)32-13-12-26-16-10-6-7-11-17(16)31-21(26)30/h3-11H,12-13H2,1-2H3.
What are the key properties of 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one?
3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one has a molecular weight of 449.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)tetrazol-5-yl]sulfanylethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 166200848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).