2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one

C16H15N3O5S — CID 11485223

IUPAC2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c3c2CC2CON=C32)c1=O
InChIInChI=1S/C16H15N3O5S/c1-19-16(21)11(6-17-19)15(20)9-3-4-12(25(2,22)23)13-10(9)5-8-7-24-18-14(8)13/h3-4,6,8,17H,5,7H2,1-2H3
InChIKeyYZAQITWXPDVHAN-UHFFFAOYSA-N
MW361.38 g/mol
LogP0.25
Rot. Bonds3

About 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one

2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one (PubChem CID 11485223) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one
PubChem CID11485223
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c3c2CC2CON=C32)c1=O
InChIInChI=1S/C16H15N3O5S/c1-19-16(21)11(6-17-19)15(20)9-3-4-12(25(2,22)23)13-10(9)5-8-7-24-18-14(8)13/h3-4,6,8,17H,5,7H2,1-2H3
InChIKeyYZAQITWXPDVHAN-UHFFFAOYSA-N
XLogP0.25
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one (CID 11485223) is 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c3c2CC2CON=C32)c1=O.
What is the InChIKey of 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one?
The InChIKey is YZAQITWXPDVHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-19-16(21)11(6-17-19)15(20)9-3-4-12(25(2,22)23)13-10(9)5-8-7-24-18-14(8)13/h3-4,6,8,17H,5,7H2,1-2H3.
What are the key properties of 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one?
2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one has a molecular weight of 361.38 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one is sourced from PubChem (CID 11485223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).