N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

C24H25N3O6 — CID 55435135

IUPACN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cccc(Cn2nccc2NC(=O)C=Cc2cc(OC)c3c(c2)OCCO3)c1OC
InChIInChI=1S/C24H25N3O6/c1-29-18-6-4-5-17(23(18)31-3)15-27-21(9-10-25-27)26-22(28)8-7-16-13-19(30-2)24-20(14-16)32-11-12-33-24/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,28)
InChIKeyNPJQIUDEOYMKRC-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.38
Rot. Bonds8

About N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide

N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide (PubChem CID 55435135) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
PubChem CID55435135
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC NameN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
SMILESCOc1cccc(Cn2nccc2NC(=O)C=Cc2cc(OC)c3c(c2)OCCO3)c1OC
InChIInChI=1S/C24H25N3O6/c1-29-18-6-4-5-17(23(18)31-3)15-27-21(9-10-25-27)26-22(28)8-7-16-13-19(30-2)24-20(14-16)32-11-12-33-24/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,28)
InChIKeyNPJQIUDEOYMKRC-UHFFFAOYSA-N
XLogP3.38
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 75865660
(E)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 98643129
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 76862867
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-pyridin-3-ylprop-2-enamide
CID 30507129
(E)-N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51198965
N-[2-(thiophen-3-ylmethyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75541037
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 51248422
N-(2,3-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 76871539
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methylquinolin-8-yl)prop-2-enamide
CID 72685068

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The IUPAC name of 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) is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide.
What is the SMILES notation for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The canonical SMILES for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is COc1cccc(Cn2nccc2NC(=O)C=Cc2cc(OC)c3c(c2)OCCO3)c1OC.
What is the InChIKey of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
The InChIKey is NPJQIUDEOYMKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-29-18-6-4-5-17(23(18)31-3)15-27-21(9-10-25-27)26-22(28)8-7-16-13-19(30-2)24-20(14-16)32-11-12-33-24/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,28).
What are the key properties of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide?
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide has a molecular weight of 451.48 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is sourced from PubChem (CID 55435135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).