3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol

C9H14N2O3S — CID 82869427

IUPAC3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol
SMILESCn1ccc(CC2(O)CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H14N2O3S/c1-11-4-2-8(10-11)6-9(12)3-5-15(13,14)7-9/h2,4,12H,3,5-7H2,1H3
InChIKeyHKQRPPZQRCBLLD-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.49
Rot. Bonds2

About 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol

3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 82869427) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID82869427
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol
SMILESCn1ccc(CC2(O)CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H14N2O3S/c1-11-4-2-8(10-11)6-9(12)3-5-15(13,14)7-9/h2,4,12H,3,5-7H2,1H3
InChIKeyHKQRPPZQRCBLLD-UHFFFAOYSA-N
XLogP-0.49
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-methylpyrazol-3-yl)methyl]cyclobutan-1-ol
CID 82870094
4-methyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-ol
CID 82869191
3-amino-1-[(1-methylpyrazol-3-yl)methyl]cyclobutan-1-ol
CID 82868484
2-[(1-methylpyrazol-3-yl)methyl]-1,3-dihydroinden-2-ol
CID 82870413
1-[(1-methylpyrazol-3-yl)methyl]cyclooctane-1-carboxylic acid
CID 82872075
1-ethyl-4-[(1-methylpyrazol-3-yl)methyl]azepan-4-ol
CID 82869205
4-ethyl-1-[(1-methylpyrazol-3-yl)methyl]cycloheptan-1-ol
CID 82869439
3-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole
CID 82872091
[1-[(1-methylpyrazol-3-yl)methyl]cyclooctyl]methanamine
CID 82870564
2-cyclohexyl-1-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-ol
CID 82869673
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
1-[(1-methylpyrazol-3-yl)methyl]-2-propan-2-ylcyclohexan-1-ol
CID 82870101

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol (CID 82869427) is 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol is Cn1ccc(CC2(O)CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is HKQRPPZQRCBLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-11-4-2-8(10-11)6-9(12)3-5-15(13,14)7-9/h2,4,12H,3,5-7H2,1H3.
What are the key properties of 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol?
3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 230.29 g/mol, XLogP of -0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 82869427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).