(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine

C11H19N3O2S — CID 115336541

IUPAC(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
SMILESCCCn1cc(C(N)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H19N3O2S/c1-2-4-14-7-10(6-13-14)11(12)9-3-5-17(15,16)8-9/h6-7,9,11H,2-5,8,12H2,1H3
InChIKeyQMHNFDXQBOQPBI-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.73
Rot. Bonds4

About (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine

(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine (PubChem CID 115336541) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
PubChem CID115336541
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
SMILESCCCn1cc(C(N)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H19N3O2S/c1-2-4-14-7-10(6-13-14)11(12)9-3-5-17(15,16)8-9/h6-7,9,11H,2-5,8,12H2,1H3
InChIKeyQMHNFDXQBOQPBI-UHFFFAOYSA-N
XLogP0.73
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572835
3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572836
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571747
6-bicyclo[3.1.0]hexanyl-(1-propylpyrazol-4-yl)methanamine
CID 115807334
(1-propylpyrazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanamine
CID 105103841
cycloheptyl-(1-propylpyrazol-4-yl)methanol
CID 65398920
cyclooctyl-(1-ethylpyrazol-4-yl)methanamine
CID 80603190
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905563
oxolan-2-yl-(1-propylpyrazol-4-yl)methanamine
CID 65331147
(2-methyloxolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115808146
(1,1-dioxothiolan-3-yl)-(1,2-thiazol-4-yl)methanamine
CID 164648502
cyclohex-3-en-1-yl-(1-propylpyrazol-4-yl)methanol
CID 63901804

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine (CID 115336541) is (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine is CCCn1cc(C(N)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine?
The InChIKey is QMHNFDXQBOQPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-2-4-14-7-10(6-13-14)11(12)9-3-5-17(15,16)8-9/h6-7,9,11H,2-5,8,12H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine?
(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine has a molecular weight of 257.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine is sourced from PubChem (CID 115336541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).