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

C15H16N2O5S — CID 94812859

IUPAC[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)c2cnn([C@@H]3CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C15H16N2O5S/c1-22-12-2-3-14(18)13(6-12)15(19)10-7-16-17(8-10)11-4-5-23(20,21)9-11/h2-3,6-8,11,18H,4-5,9H2,1H3/t11-/m1/s1
InChIKeyMDTWLPUXWODLRX-LLVKDONJSA-N
MW336.37 g/mol
LogP1.19
Rot. Bonds4

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

[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone (PubChem CID 94812859) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone
PubChem CID94812859
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone
SMILESCOc1ccc(O)c(C(=O)c2cnn([C@@H]3CCS(=O)(=O)C3)c2)c1
InChIInChI=1S/C15H16N2O5S/c1-22-12-2-3-14(18)13(6-12)15(19)10-7-16-17(8-10)11-4-5-23(20,21)9-11/h2-3,6-8,11,18H,4-5,9H2,1H3/t11-/m1/s1
InChIKeyMDTWLPUXWODLRX-LLVKDONJSA-N
XLogP1.19
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone with MolForge

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Related Compounds

[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 94817945
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
4-[4-(2-hydroxy-5-methoxybenzoyl)pyrazol-1-yl]benzoic acid
CID 25494865
N-(1,1-dioxothian-4-yl)-2-hydroxy-5-methoxybenzamide
CID 60975569
(2-hydroxy-5-propan-2-yloxyphenyl)-[1-(3-methoxyphenyl)pyrazol-4-yl]methanone
CID 42882744
1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
CID 2765020
(2-hydroxy-5-methoxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 139707986
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-ol
CID 62729829
(2-amino-5-methoxyphenyl)-(1-methylpyrazol-4-yl)methanone
CID 116602543
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]acetamide
CID 135776784

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone (CID 94812859) is [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone.
What is the SMILES notation for [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
The canonical SMILES for [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone is COc1ccc(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-methoxyphenyl)methanone?
The InChIKey is MDTWLPUXWODLRX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-22-12-2-3-14(18)13(6-12)15(19)10-7-16-17(8-10)11-4-5-23(20,21)9-11/h2-3,6-8,11,18H,4-5,9H2,1H3/t11-/m1/s1.
What are the key properties of [1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone?
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone has a molecular weight of 336.37 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenyl)methanone is sourced from PubChem (CID 94812859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).