3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide

C23H23N3O4 — CID 75865660

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1cccc(Cn2nccc2NC(=O)C=Cc2ccc3c(c2)CCO3)c1OC
InChIInChI=1S/C23H23N3O4/c1-28-20-5-3-4-18(23(20)29-2)15-26-21(10-12-24-26)25-22(27)9-7-16-6-8-19-17(14-16)11-13-30-19/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,27)
InChIKeyNNCAXKNTNDTDLG-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.54
Rot. Bonds7

About 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 75865660) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
PubChem CID75865660
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1cccc(Cn2nccc2NC(=O)C=Cc2ccc3c(c2)CCO3)c1OC
InChIInChI=1S/C23H23N3O4/c1-28-20-5-3-4-18(23(20)29-2)15-26-21(10-12-24-26)25-22(27)9-7-16-6-8-19-17(14-16)11-13-30-19/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,27)
InChIKeyNNCAXKNTNDTDLG-UHFFFAOYSA-N
XLogP3.54
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55435135
(E)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 76862867
(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 98643129
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 17463565
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 51248422
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2-ethoxyphenyl)methyl]prop-2-enamide
CID 60566015
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78820639
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3,4,5-triethoxybenzamide
CID 55435038
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 17462318
2-(2,4-dimethoxyphenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 55434840
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-(3-fluorophenyl)acetamide
CID 51248461

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide (CID 75865660) is 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide is COc1cccc(Cn2nccc2NC(=O)C=Cc2ccc3c(c2)CCO3)c1OC.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is NNCAXKNTNDTDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-20-5-3-4-18(23(20)29-2)15-26-21(10-12-24-26)25-22(27)9-7-16-6-8-19-17(14-16)11-13-30-19/h3-10,12,14H,11,13,15H2,1-2H3,(H,25,27).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 405.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 75865660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).