3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide

C28H26N4O3 — CID 32848328

IUPAC3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C28H26N4O3/c1-31(2)28(34)21-8-7-9-23(18-21)29-26(33)17-14-22-19-32(24-10-5-4-6-11-24)30-27(22)20-12-15-25(35-3)16-13-20/h4-19H,1-3H3,(H,29,33)/b17-14+
InChIKeySCQLNCJZWVFUNL-SAPNQHFASA-N
MW466.54 g/mol
LogP4.90
Rot. Bonds7

About 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide

3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide (PubChem CID 32848328) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
PubChem CID32848328
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C28H26N4O3/c1-31(2)28(34)21-8-7-9-23(18-21)29-26(33)17-14-22-19-32(24-10-5-4-6-11-24)30-27(22)20-12-15-25(35-3)16-13-20/h4-19H,1-3H3,(H,29,33)/b17-14+
InChIKeySCQLNCJZWVFUNL-SAPNQHFASA-N
XLogP4.90
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.90
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

(Z)-N-(3-acetylphenyl)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 174996487
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(2,4,5-trimethylpyrazol-3-yl)prop-2-enamide
CID 86896598
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334682
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
3-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 29331459
(E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(3-sulfamoylphenyl)prop-2-enamide
CID 6235662
methyl 4-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoylamino]benzoate
CID 3313273
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2576244
(E)-3-(furan-2-yl)-N-[3-[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]phenyl]prop-2-enamide
CID 18830607
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide (CID 32848328) is 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1.
What is the InChIKey of 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is SCQLNCJZWVFUNL-SAPNQHFASA-N. The full InChI is InChI=1S/C28H26N4O3/c1-31(2)28(34)21-8-7-9-23(18-21)29-26(33)17-14-22-19-32(24-10-5-4-6-11-24)30-27(22)20-12-15-25(35-3)16-13-20/h4-19H,1-3H3,(H,29,33)/b17-14+.
What are the key properties of 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide?
3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 466.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 32848328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).