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

C21H16ClN3O3S — CID 12005863

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C21H16ClN3O3S/c22-14-3-5-15(6-4-14)25-21(16-10-29-11-17(16)24-25)23-20(26)8-2-13-1-7-18-19(9-13)28-12-27-18/h1-9H,10-12H2,(H,23,26)/b8-2-
InChIKeyUEPXTNPQLNINOS-WAPJZHGLSA-N
MW425.90 g/mol
LogP4.65
Rot. Bonds4

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

(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (PubChem CID 12005863) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
PubChem CID12005863
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C21H16ClN3O3S/c22-14-3-5-15(6-4-14)25-21(16-10-29-11-17(16)24-25)23-20(26)8-2-13-1-7-18-19(9-13)28-12-27-18/h1-9H,10-12H2,(H,23,26)/b8-2-
InChIKeyUEPXTNPQLNINOS-WAPJZHGLSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (CID 12005863) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is O=C(/C=C\c1ccc2c(c1)OCO2)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The InChIKey is UEPXTNPQLNINOS-WAPJZHGLSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c22-14-3-5-15(6-4-14)25-21(16-10-29-11-17(16)24-25)23-20(26)8-2-13-1-7-18-19(9-13)28-12-27-18/h1-9H,10-12H2,(H,23,26)/b8-2-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-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 (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 12005863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).