(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

C22H21ClN4O2 — CID 26908817

IUPAC(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H21ClN4O2/c1-15-20(22(23)27(26-15)14-17-6-4-3-5-7-17)12-13-21(29)25-19-10-8-18(9-11-19)24-16(2)28/h3-13H,14H2,1-2H3,(H,24,28)(H,25,29)/b13-12+
InChIKeyKAGPMPLCMJSAFB-OUKQBFOZSA-N
MW408.89 g/mol
LogP4.50
Rot. Bonds6

About (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide

(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 26908817) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
PubChem CID26908817
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H21ClN4O2/c1-15-20(22(23)27(26-15)14-17-6-4-3-5-7-17)12-13-21(29)25-19-10-8-18(9-11-19)24-16(2)28/h3-13H,14H2,1-2H3,(H,24,28)(H,25,29)/b13-12+
InChIKeyKAGPMPLCMJSAFB-OUKQBFOZSA-N
XLogP4.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.50
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)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869926
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
CID 78772195
2-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-N-methylbenzamide
CID 34755012
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362369
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(3-oxo-4H-1,4-benzothiazin-6-yl)prop-2-enamide
CID 35875638
4-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2-chloro-N-(2-methoxyethyl)benzamide
CID 98866937
N-[3-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39679425
methyl 5-[[(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 38201554
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide (CID 26908817) is (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)cc1.
What is the InChIKey of (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KAGPMPLCMJSAFB-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-15-20(22(23)27(26-15)14-17-6-4-3-5-7-17)12-13-21(29)25-19-10-8-18(9-11-19)24-16(2)28/h3-13H,14H2,1-2H3,(H,24,28)(H,25,29)/b13-12+.
What are the key properties of (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 408.89 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 26908817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).