(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

C22H22N2O2 — CID 8856842

IUPAC(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H22N2O2/c1-16-21(13-14-22(25)19-9-11-20(26-3)12-10-19)17(2)24(23-16)15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b14-13+
InChIKeyNCFJTYYQUZRGII-BUHFOSPRSA-N
MW346.43 g/mol
LogP4.45
Rot. Bonds6

About (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 8856842) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID8856842
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C22H22N2O2/c1-16-21(13-14-22(25)19-9-11-20(26-3)12-10-19)17(2)24(23-16)15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b14-13+
InChIKeyNCFJTYYQUZRGII-BUHFOSPRSA-N
XLogP4.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853634
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-6-methoxynaphthalene-2-carboxamide
CID 167835152
2-(4-methoxyphenyl)ethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 7898275
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoic acid
CID 3695957
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 35273101
(E)-1-(4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-3-methyl-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 156773818
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 24503279
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
1-benzyl-N-[(4-methoxyphenyl)methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 29219521

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 8856842) is (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NCFJTYYQUZRGII-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-16-21(13-14-22(25)19-9-11-20(26-3)12-10-19)17(2)24(23-16)15-18-7-5-4-6-8-18/h4-14H,15H2,1-3H3/b14-13+.
What are the key properties of (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 346.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8856842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).