(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide

C26H27ClN4O2 — CID 46564913

IUPAC(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)NCCC(=O)N1CCCC1
InChIInChI=1S/C26H27ClN4O2/c27-23-11-5-4-10-21(23)18-31-19-22(26(29-31)20-8-2-1-3-9-20)12-13-24(32)28-15-14-25(33)30-16-6-7-17-30/h1-5,8-13,19H,6-7,14-18H2,(H,28,32)/b13-12+
InChIKeyZIZQNBDSLVWVKL-OUKQBFOZSA-N
MW462.98 g/mol
LogP4.39
Rot. Bonds8

About (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide

(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide (PubChem CID 46564913) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
PubChem CID46564913
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)NCCC(=O)N1CCCC1
InChIInChI=1S/C26H27ClN4O2/c27-23-11-5-4-10-21(23)18-31-19-22(26(29-31)20-8-2-1-3-9-20)12-13-24(32)28-15-14-25(33)30-16-6-7-17-30/h1-5,8-13,19H,6-7,14-18H2,(H,28,32)/b13-12+
InChIKeyZIZQNBDSLVWVKL-OUKQBFOZSA-N
XLogP4.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 26953980
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 46635194
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)prop-2-enamide
CID 19287743
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025
3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]prop-2-enamide
CID 55966851
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 56560630
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181845

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide (CID 46564913) is (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)NCCC(=O)N1CCCC1.
What is the InChIKey of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
The InChIKey is ZIZQNBDSLVWVKL-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c27-23-11-5-4-10-21(23)18-31-19-22(26(29-31)20-8-2-1-3-9-20)12-13-24(32)28-15-14-25(33)30-16-6-7-17-30/h1-5,8-13,19H,6-7,14-18H2,(H,28,32)/b13-12+.
What are the key properties of (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide?
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide has a molecular weight of 462.98 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide is sourced from PubChem (CID 46564913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).