[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone

C15H16N2O4S — CID 94817945

IUPAC[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)c2cnn([C@@H]3CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C15H16N2O4S/c1-10-2-3-14(18)13(6-10)15(19)11-7-16-17(8-11)12-4-5-22(20,21)9-12/h2-3,6-8,12,18H,4-5,9H2,1H3/t12-/m1/s1
InChIKeyHVVOOKSTRTWMCV-GFCCVEGCSA-N
MW320.37 g/mol
LogP1.49
Rot. Bonds3

About [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone

[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone (PubChem CID 94817945) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
PubChem CID94817945
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
SMILESCc1ccc(O)c(C(=O)c2cnn([C@@H]3CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C15H16N2O4S/c1-10-2-3-14(18)13(6-10)15(19)11-7-16-17(8-11)12-4-5-22(20,21)9-12/h2-3,6-8,12,18H,4-5,9H2,1H3/t12-/m1/s1
InChIKeyHVVOOKSTRTWMCV-GFCCVEGCSA-N
XLogP1.49
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 94812859
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
(2-hydroxy-5-methylphenyl)-[1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methanone
CID 94178716
3-(4-methylpyrazol-1-yl)thiane 1,1-dioxide
CID 84734851
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
CID 2765020
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-ol
CID 62729829
(4Z)-4-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methylidene]-7-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
CID 132968597
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383673
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674
3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
CID 83204152

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone?
The IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone (CID 94817945) is [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone.
What is the SMILES notation for [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone?
The canonical SMILES for [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone is Cc1ccc(O)c(C(=O)c2cnn([C@@H]3CCS(=O)(=O)C3)c2)c1.
What is the InChIKey of [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone?
The InChIKey is HVVOOKSTRTWMCV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10-2-3-14(18)13(6-10)15(19)11-7-16-17(8-11)12-4-5-22(20,21)9-12/h2-3,6-8,12,18H,4-5,9H2,1H3/t12-/m1/s1.
What are the key properties of [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone?
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone has a molecular weight of 320.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone is sourced from PubChem (CID 94817945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).