3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide

C25H23N3O3 — CID 76862867

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccnn2Cc2cccc3ccccc23)cc1OC
InChIInChI=1S/C25H23N3O3/c1-30-22-12-10-18(16-23(22)31-2)11-13-25(29)27-24-14-15-26-28(24)17-20-8-5-7-19-6-3-4-9-21(19)20/h3-16H,17H2,1-2H3,(H,27,29)
InChIKeyILUJRUFSBFZMCU-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.75
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide (PubChem CID 76862867) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
PubChem CID76862867
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccnn2Cc2cccc3ccccc23)cc1OC
InChIInChI=1S/C25H23N3O3/c1-30-22-12-10-18(16-23(22)31-2)11-13-25(29)27-24-14-15-26-28(24)17-20-8-5-7-19-6-3-4-9-21(19)20/h3-16H,17H2,1-2H3,(H,27,29)
InChIKeyILUJRUFSBFZMCU-UHFFFAOYSA-N
XLogP4.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51248444
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 75865660
(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-(2-benzylpyrazol-3-yl)prop-2-enamide
CID 55432950
(E)-N-(2-benzylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 8622969
(E)-3-(2-bromophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 98643129
(E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957690
(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
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
N-(2,6-diethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1189011
(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-(2-naphthalen-1-ylethyl)prop-2-enamide
CID 60619103

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide (CID 76862867) is 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccnn2Cc2cccc3ccccc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is ILUJRUFSBFZMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-30-22-12-10-18(16-23(22)31-2)11-13-25(29)27-24-14-15-26-28(24)17-20-8-5-7-19-6-3-4-9-21(19)20/h3-16H,17H2,1-2H3,(H,27,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 413.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-(naphthalen-1-ylmethyl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 76862867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).