3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide

C23H21N3O3S — CID 3521643

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)C=Cc2ccc4c(c2)OCO4)CSC3)c1
InChIInChI=1S/C23H21N3O3S/c1-14-7-15(2)9-17(8-14)26-23(18-11-30-12-19(18)25-26)24-22(27)6-4-16-3-5-20-21(10-16)29-13-28-20/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeySQIVJWFGXPZMLK-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.62
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (PubChem CID 3521643) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
PubChem CID3521643
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)C=Cc2ccc4c(c2)OCO4)CSC3)c1
InChIInChI=1S/C23H21N3O3S/c1-14-7-15(2)9-17(8-14)26-23(18-11-30-12-19(18)25-26)24-22(27)6-4-16-3-5-20-21(10-16)29-13-28-20/h3-10H,11-13H2,1-2H3,(H,24,27)
InChIKeySQIVJWFGXPZMLK-UHFFFAOYSA-N
XLogP4.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_55_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 4217738
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 18553425
(E)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6019297
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4139157
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 30862580
(Z)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 40868859
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5012911
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethoxybenzamide
CID 4138818
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122300443
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (CID 3521643) is 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is Cc1cc(C)cc(-n2nc3c(c2NC(=O)C=Cc2ccc4c(c2)OCO4)CSC3)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The InChIKey is SQIVJWFGXPZMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-14-7-15(2)9-17(8-14)26-23(18-11-30-12-19(18)25-26)24-22(27)6-4-16-3-5-20-21(10-16)29-13-28-20/h3-10H,11-13H2,1-2H3,(H,24,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide has a molecular weight of 419.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 3521643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).