2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C16H15N3O3S — CID 42795720

IUPAC2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESNCC(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3S/c17-8-16(20)19-12(7-11(18-19)15-2-1-5-23-15)10-3-4-13-14(6-10)22-9-21-13/h1-6,12H,7-9,17H2
InChIKeyXWMUPBMAIIMKFV-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.11
Rot. Bonds3

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

2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42795720) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42795720
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESNCC(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O3S/c17-8-16(20)19-12(7-11(18-19)15-2-1-5-23-15)10-3-4-13-14(6-10)22-9-21-13/h1-6,12H,7-9,17H2
InChIKeyXWMUPBMAIIMKFV-UHFFFAOYSA-N
XLogP2.11
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 93131388
(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 94036582
1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93131676
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93131386
1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea
CID 42817593
3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 3163685
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522308
1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methoxyphenyl)urea
CID 98444738
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 41294078
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
1-[3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2959830
1-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 972271

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 42795720) is 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is NCC(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XWMUPBMAIIMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c17-8-16(20)19-12(7-11(18-19)15-2-1-5-23-15)10-3-4-13-14(6-10)22-9-21-13/h1-6,12H,7-9,17H2.
What are the key properties of 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 329.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42795720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).