(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid

C26H20ClN3O3 — CID 10906605

IUPAC(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(-c2ccccc2)c1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H20ClN3O3/c1-17-22(16-23(26(32)33)28-25(31)19-10-6-3-7-11-19)24(18-8-4-2-5-9-18)30(29-17)21-14-12-20(27)13-15-21/h2-16H,1H3,(H,28,31)(H,32,33)/b23-16+
InChIKeyBLVHTPZCESVSRT-XQNSMLJCSA-N
MW457.92 g/mol
LogP5.36
Rot. Bonds6

About (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid

(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 10906605) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid
PubChem CID10906605
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Name(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(-c2ccccc2)c1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H20ClN3O3/c1-17-22(16-23(26(32)33)28-25(31)19-10-6-3-7-11-19)24(18-8-4-2-5-9-18)30(29-17)21-14-12-20(27)13-15-21/h2-16H,1H3,(H,28,31)(H,32,33)/b23-16+
InChIKeyBLVHTPZCESVSRT-XQNSMLJCSA-N
XLogP5.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid
CID 11784437
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
(E)-2-benzamidobut-2-enoic acid
CID 15472529
methyl (E)-2-benzamido-3-[1-(4-methoxyphenyl)-5-methyl-3-phenylpyrazol-4-yl]prop-2-enoate
CID 12985330
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
CID 2492889
(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 22148145
1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 75534500
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
(E)-2-[(4-chlorobenzoyl)amino]-3-(furan-2-yl)prop-2-enoic acid
CID 7137594
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide
CID 46334913

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid (CID 10906605) is (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(-c2ccc(Cl)cc2)c(-c2ccccc2)c1/C=C(/NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is BLVHTPZCESVSRT-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-17-22(16-23(26(32)33)28-25(31)19-10-6-3-7-11-19)24(18-8-4-2-5-9-18)30(29-17)21-14-12-20(27)13-15-21/h2-16H,1H3,(H,28,31)(H,32,33)/b23-16+.
What are the key properties of (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid?
(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 457.92 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 10906605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).