(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

C26H21N3O4 — CID 6011673

IUPAC(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/NC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C26H21N3O4/c1-33-22-14-8-11-19(15-22)24-20(17-29(28-24)21-12-6-3-7-13-21)16-23(26(31)32)27-25(30)18-9-4-2-5-10-18/h2-17H,1H3,(H,27,30)(H,31,32)/b23-16+
InChIKeyWEVWYXYQQYXISC-XQNSMLJCSA-N
MW439.47 g/mol
LogP4.40
Rot. Bonds7

About (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 6011673) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID6011673
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/NC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C26H21N3O4/c1-33-22-14-8-11-19(15-22)24-20(17-29(28-24)21-12-6-3-7-13-21)16-23(26(31)32)27-25(30)18-9-4-2-5-10-18/h2-17H,1H3,(H,27,30)(H,31,32)/b23-16+
InChIKeyWEVWYXYQQYXISC-XQNSMLJCSA-N
XLogP4.40
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
(+/-)-3-(4-(1-(4-(4,5,6,7-tetrahydro-2H-indazol-2-yl)phenoxy)butyl)benzamido)propanoic acid
CID 68178614
4-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 1478012
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647518
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
4-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 23402759
6-[(6-Methoxy-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151149
3-[[4-[1-[4-[4-(Trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151375
3-[[4-[2-Methyl-1-[4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]propyl]benzoyl]amino]propanoic acid
CID 60151936

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid (CID 6011673) is (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is COc1cccc(-c2nn(-c3ccccc3)cc2/C=C(/NC(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is WEVWYXYQQYXISC-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-33-22-14-8-11-19(15-22)24-20(17-29(28-24)21-12-6-3-7-13-21)16-23(26(31)32)27-25(30)18-9-4-2-5-10-18/h2-17H,1H3,(H,27,30)(H,31,32)/b23-16+.
What are the key properties of (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 439.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 6011673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).