3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide

C28H26N4O5 — CID 55783158

IUPAC3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H26N4O5/c1-35-23-12-10-19(28(29)34)15-22(23)30-26(33)14-11-20-17-32(21-7-5-4-6-8-21)31-27(20)18-9-13-24(36-2)25(16-18)37-3/h4-17H,1-3H3,(H2,29,34)(H,30,33)/b14-11+
InChIKeyJEPNFMDYQUMXGU-SDNWHVSQSA-N
MW498.54 g/mol
LogP4.32
Rot. Bonds9

About 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide

3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide (PubChem CID 55783158) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
PubChem CID55783158
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide
SMILESCOc1ccc(C(N)=O)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H26N4O5/c1-35-23-12-10-19(28(29)34)15-22(23)30-26(33)14-11-20-17-32(21-7-5-4-6-8-21)31-27(20)18-9-13-24(36-2)25(16-18)37-3/h4-17H,1-3H3,(H2,29,34)(H,30,33)/b14-11+
InChIKeyJEPNFMDYQUMXGU-SDNWHVSQSA-N
XLogP4.32
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 55334060
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3979929
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 26243311
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389944
(E)-1-(2,3-dihydroindol-1-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2338764
(E)-N-(1-cyclopropylethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 42942211
3-[[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 32848328
(Z)-N-(3-acetylphenyl)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 174996487
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
(E)-N-(3-acetamido-2-methylphenyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 24673583

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide?
The IUPAC name of 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide (CID 55783158) is 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide.
What is the SMILES notation for 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide?
The canonical SMILES for 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide is COc1ccc(C(N)=O)cc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide?
The InChIKey is JEPNFMDYQUMXGU-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-35-23-12-10-19(28(29)34)15-22(23)30-26(33)14-11-20-17-32(21-7-5-4-6-8-21)31-27(20)18-9-13-24(36-2)25(16-18)37-3/h4-17H,1-3H3,(H2,29,34)(H,30,33)/b14-11+.
What are the key properties of 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide?
3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide has a molecular weight of 498.54 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-methoxybenzamide is sourced from PubChem (CID 55783158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).