1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

C17H16N2O3S — CID 42588856

IUPAC1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1sccc1C
InChIInChI=1S/C17H16N2O3S/c1-10-5-6-23-17(10)14-8-13(18-19(14)11(2)20)12-3-4-15-16(7-12)22-9-21-15/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1
InChIKeyBOKPBRVQYHHVLY-AWEZNQCLSA-N
MW328.39 g/mol
LogP3.48
Rot. Bonds2

About 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42588856) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42588856
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1sccc1C
InChIInChI=1S/C17H16N2O3S/c1-10-5-6-23-17(10)14-8-13(18-19(14)11(2)20)12-3-4-15-16(7-12)22-9-21-15/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1
InChIKeyBOKPBRVQYHHVLY-AWEZNQCLSA-N
XLogP3.48
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 45133655
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42588861
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96541933
1-[5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71852133
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 52764217
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40849711
1-[5-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71835234
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(5-methylfuran-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97182955
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970209
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 71552539

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 42588856) is 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@H]1c1sccc1C.
What is the InChIKey of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is BOKPBRVQYHHVLY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-5-6-23-17(10)14-8-13(18-19(14)11(2)20)12-3-4-15-16(7-12)22-9-21-15/h3-7,14H,8-9H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 328.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(1,3-benzodioxol-5-yl)-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42588856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).