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

C21H16ClN3O3S — CID 4217738

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIInChI=1S/C21H16ClN3O3S/c22-14-2-1-3-15(9-14)25-21(16-10-29-11-17(16)24-25)23-20(26)7-5-13-4-6-18-19(8-13)28-12-27-18/h1-9H,10-12H2,(H,23,26)
InChIKeyIRVFGNBCJAZUMG-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.65
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (PubChem CID 4217738) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
PubChem CID4217738
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc2c(c1)OCO2)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2
InChIInChI=1S/C21H16ClN3O3S/c22-14-2-1-3-15(9-14)25-21(16-10-29-11-17(16)24-25)23-20(26)7-5-13-4-6-18-19(8-13)28-12-27-18/h1-9H,10-12H2,(H,23,26)
InChIKeyIRVFGNBCJAZUMG-UHFFFAOYSA-N
XLogP4.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.65
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

(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
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
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-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 30862580
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121030454
(Z)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 16812338
3-bromo-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4670619
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)ethyl]prop-2-enamide
CID 896900
N-butyl-N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7424044
(E)-3-(2-chlorophenyl)-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 121030382
1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
CID 5064920
N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 7424050

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-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-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (CID 4217738) is 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is O=C(C=Cc1ccc2c(c1)OCO2)Nc1c2c(nn1-c1cccc(Cl)c1)CSC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The InChIKey is IRVFGNBCJAZUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c22-14-2-1-3-15(9-14)25-21(16-10-29-11-17(16)24-25)23-20(26)7-5-13-4-6-18-19(8-13)28-12-27-18/h1-9H,10-12H2,(H,23,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide has a molecular weight of 425.90 g/mol, XLogP of 4.65, 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-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 4217738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).