2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine

C13H23N3O3S — CID 79406032

IUPAC2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine
SMILESCCCc1c(CCOC)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C13H23N3O3S/c1-3-4-11-12(5-7-19-2)15-16(13(11)14)10-6-8-20(17,18)9-10/h10H,3-9,14H2,1-2H3
InChIKeyCYJQOJHZDGXLSK-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.97
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine

2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine (PubChem CID 79406032) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine
PubChem CID79406032
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine
SMILESCCCc1c(CCOC)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C13H23N3O3S/c1-3-4-11-12(5-7-19-2)15-16(13(11)14)10-6-8-20(17,18)9-10/h10H,3-9,14H2,1-2H3
InChIKeyCYJQOJHZDGXLSK-UHFFFAOYSA-N
XLogP0.97
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
1-(1,1-dioxothiolan-3-yl)-3-(2-methoxyethyl)pyrazol-5-amine
CID 43159044
3-(1-cyclopropylethyl)-1-(1,1-dioxothiolan-3-yl)-4-ethylpyrazol-5-amine
CID 83154715
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
CID 43145623
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519686
methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
CID 103113559
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 55062497
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-sulfonamide
CID 82698827
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine
CID 43159048

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine (CID 79406032) is 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine is CCCc1c(CCOC)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine?
The InChIKey is CYJQOJHZDGXLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-4-11-12(5-7-19-2)15-16(13(11)14)10-6-8-20(17,18)9-10/h10H,3-9,14H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine?
2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine has a molecular weight of 301.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine is sourced from PubChem (CID 79406032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).