1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine

C12H21N3O2S — CID 43159048

IUPAC1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine
SMILESCCCCCc1cc(N)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-2-3-4-5-10-8-12(13)15(14-10)11-6-7-18(16,17)9-11/h8,11H,2-7,9,13H2,1H3
InChIKeyDIBIDGCFFBKOSB-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.56
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine

1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine (PubChem CID 43159048) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine
PubChem CID43159048
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine
SMILESCCCCCc1cc(N)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-2-3-4-5-10-8-12(13)15(14-10)11-6-7-18(16,17)9-11/h8,11H,2-7,9,13H2,1H3
InChIKeyDIBIDGCFFBKOSB-UHFFFAOYSA-N
XLogP1.56
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine (CID 43159048) is 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine is CCCCCc1cc(N)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine?
The InChIKey is DIBIDGCFFBKOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-2-3-4-5-10-8-12(13)15(14-10)11-6-7-18(16,17)9-11/h8,11H,2-7,9,13H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine has a molecular weight of 271.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine is sourced from PubChem (CID 43159048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).