1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine

C8H13N3O3S — CID 165472713

IUPAC1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESCOC1CS(=O)(=O)CC1n1cc(N)cn1
InChIInChI=1S/C8H13N3O3S/c1-14-8-5-15(12,13)4-7(8)11-3-6(9)2-10-11/h2-3,7-8H,4-5,9H2,1H3
InChIKeyJBGQPZXMDNQSDQ-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.55
Rot. Bonds2

About 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine

1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine (PubChem CID 165472713) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine
PubChem CID165472713
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESCOC1CS(=O)(=O)CC1n1cc(N)cn1
InChIInChI=1S/C8H13N3O3S/c1-14-8-5-15(12,13)4-7(8)11-3-6(9)2-10-11/h2-3,7-8H,4-5,9H2,1H3
InChIKeyJBGQPZXMDNQSDQ-UHFFFAOYSA-N
XLogP-0.55
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The IUPAC name of 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine (CID 165472713) is 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine.
What is the SMILES notation for 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The canonical SMILES for 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine is COC1CS(=O)(=O)CC1n1cc(N)cn1.
What is the InChIKey of 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The InChIKey is JBGQPZXMDNQSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-14-8-5-15(12,13)4-7(8)11-3-6(9)2-10-11/h2-3,7-8H,4-5,9H2,1H3.
What are the key properties of 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine has a molecular weight of 231.28 g/mol, XLogP of -0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1,1-dioxothiolan-3-yl)pyrazol-4-amine is sourced from PubChem (CID 165472713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).