(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C22H23N3O3 — CID 16572112

IUPAC(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc(Cn3cccn3)cc2)c1OC
InChIInChI=1S/C22H23N3O3/c1-27-20-6-3-5-19(22(20)28-2)11-12-21(26)23-15-17-7-9-18(10-8-17)16-25-14-4-13-24-25/h3-14H,15-16H2,1-2H3,(H,23,26)/b12-11+
InChIKeyBCVYBAWCUANASH-VAWYXSNFSA-N
MW377.44 g/mol
LogP3.28
Rot. Bonds8

About (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 16572112) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID16572112
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NCc2ccc(Cn3cccn3)cc2)c1OC
InChIInChI=1S/C22H23N3O3/c1-27-20-6-3-5-19(22(20)28-2)11-12-21(26)23-15-17-7-9-18(10-8-17)16-25-14-4-13-24-25/h3-14H,15-16H2,1-2H3,(H,23,26)/b12-11+
InChIKeyBCVYBAWCUANASH-VAWYXSNFSA-N
XLogP3.28
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.28
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

N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 25404296
N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 72687351
(E)-3-(2-chloro-3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 45051346
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6064379
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222
2,3,4-trimethoxy-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55954518
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
(E)-N-benzyl-3-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 51058036
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27052807
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 55699325

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 16572112) is (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCc2ccc(Cn3cccn3)cc2)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is BCVYBAWCUANASH-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-20-6-3-5-19(22(20)28-2)11-12-21(26)23-15-17-7-9-18(10-8-17)16-25-14-4-13-24-25/h3-14H,15-16H2,1-2H3,(H,23,26)/b12-11+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 377.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 16572112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).