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

C22H19N3O3S — CID 12006201

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)/C=C\c1ccc3c(c1)OCO3)CSC2
InChIInChI=1S/C22H19N3O3S/c1-14-4-2-3-5-18(14)25-22(16-11-29-12-17(16)24-25)23-21(26)9-7-15-6-8-19-20(10-15)28-13-27-19/h2-10H,11-13H2,1H3,(H,23,26)/b9-7-
InChIKeyMYAZHACNXHGTBQ-CLFYSBASSA-N
MW405.48 g/mol
LogP4.31
Rot. Bonds4

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

(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (PubChem CID 12006201) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-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-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
PubChem CID12006201
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)/C=C\c1ccc3c(c1)OCO3)CSC2
InChIInChI=1S/C22H19N3O3S/c1-14-4-2-3-5-18(14)25-22(16-11-29-12-17(16)24-25)23-21(26)9-7-15-6-8-19-20(10-15)28-13-27-19/h2-10H,11-13H2,1H3,(H,23,26)/b9-7-
InChIKeyMYAZHACNXHGTBQ-CLFYSBASSA-N
XLogP4.31
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.31
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

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 3236291
N-(5-oxido-2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 2050867
2-(3,4-dimethoxyphenyl)-N-(2-(2,3-dimethylphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160213
N-(2-(4-fluorophenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 2160232
2-(4-methoxyphenyl)-N-(5-oxido-2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160308
N-(2-(2,3-dimethylphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 3278169
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3450139
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4596842
(Z)-3-(benzo[d][1,3]dioxol-5-yl)-N-(2-(4-chlorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acrylamide
CID 12005863
(Z)-N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)acrylamide
CID 40855809

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-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-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide (CID 12006201) is (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is Cc1ccccc1-n1nc2c(c1NC(=O)/C=C\c1ccc3c(c1)OCO3)CSC2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
The InChIKey is MYAZHACNXHGTBQ-CLFYSBASSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-4-2-3-5-18(14)25-22(16-11-29-12-17(16)24-25)23-21(26)9-7-15-6-8-19-20(10-15)28-13-27-19/h2-10H,11-13H2,1H3,(H,23,26)/b9-7-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide has a molecular weight of 405.48 g/mol, XLogP of 4.31, 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-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 12006201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).