(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone

C9H12N2O3S — CID 103130501

IUPAC(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H12N2O3S/c1-11-4-2-8(10-11)9(12)7-3-5-15(13,14)6-7/h2,4,7H,3,5-6H2,1H3
InChIKeyKKMGZZYKZXHGME-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.04
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone

(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone (PubChem CID 103130501) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
PubChem CID103130501
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H12N2O3S/c1-11-4-2-8(10-11)9(12)7-3-5-15(13,14)6-7/h2,4,7H,3,5-6H2,1H3
InChIKeyKKMGZZYKZXHGME-UHFFFAOYSA-N
XLogP0.04
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone (CID 103130501) is (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone?
The InChIKey is KKMGZZYKZXHGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-11-4-2-8(10-11)9(12)7-3-5-15(13,14)6-7/h2,4,7H,3,5-6H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone?
(1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone has a molecular weight of 228.27 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 103130501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).