1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

C14H22N2O3S — CID 105111236

IUPAC1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESCCc1cc(CC(=O)CC2CCS(=O)(=O)C2)n(CC)n1
InChIInChI=1S/C14H22N2O3S/c1-3-12-8-13(16(4-2)15-12)9-14(17)7-11-5-6-20(18,19)10-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyVJOKPWHJDVHQLY-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.40
Rot. Bonds6

About 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (PubChem CID 105111236) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
PubChem CID105111236
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESCCc1cc(CC(=O)CC2CCS(=O)(=O)C2)n(CC)n1
InChIInChI=1S/C14H22N2O3S/c1-3-12-8-13(16(4-2)15-12)9-14(17)7-11-5-6-20(18,19)10-11/h8,11H,3-7,9-10H2,1-2H3
InChIKeyVJOKPWHJDVHQLY-UHFFFAOYSA-N
XLogP1.40
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105108962
4-(cyclopropylamino)-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116559398
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
1-(1,1-dioxothiolan-3-yl)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 105112040
1-(1,3-diethylpyrazol-5-yl)-3-piperidin-4-yloxypropan-2-one
CID 116571150
1-(1,3-diethylpyrazol-5-yl)heptan-2-one
CID 115778877
1-(1,3-diethylpyrazol-5-yl)-4-(methylamino)butan-2-one
CID 116561204
4-(diethylamino)-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 79076883
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
2-(1,3-diethylpyrazol-5-yl)-1-pyrrolidin-2-ylethanone
CID 116547487
1-(1,3-diethylpyrazol-5-yl)-3-(2-methoxyethylamino)propan-2-one
CID 116591620
1-(1,1-dioxothiolan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 105085993

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The IUPAC name of 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (CID 105111236) is 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The canonical SMILES for 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is CCc1cc(CC(=O)CC2CCS(=O)(=O)C2)n(CC)n1.
What is the InChIKey of 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The InChIKey is VJOKPWHJDVHQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-3-12-8-13(16(4-2)15-12)9-14(17)7-11-5-6-20(18,19)10-11/h8,11H,3-7,9-10H2,1-2H3.
What are the key properties of 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one has a molecular weight of 298.41 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is sourced from PubChem (CID 105111236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).