(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide

C23H25N3O2 — CID 78857452

IUPAC(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)NC(C)CO)cc1
InChIInChI=1S/C23H25N3O2/c1-17-8-10-20(11-9-17)23-21(12-13-22(28)24-18(2)16-27)15-26(25-23)14-19-6-4-3-5-7-19/h3-13,15,18,27H,14,16H2,1-2H3,(H,24,28)/b13-12+
InChIKeyRNVNANLWMCYKRJ-OUKQBFOZSA-N
MW375.47 g/mol
LogP3.42
Rot. Bonds7

About (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide

(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide (PubChem CID 78857452) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
PubChem CID78857452
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)NC(C)CO)cc1
InChIInChI=1S/C23H25N3O2/c1-17-8-10-20(11-9-17)23-21(12-13-22(28)24-18(2)16-27)15-26(25-23)14-19-6-4-3-5-7-19/h3-13,15,18,27H,14,16H2,1-2H3,(H,24,28)/b13-12+
InChIKeyRNVNANLWMCYKRJ-OUKQBFOZSA-N
XLogP3.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.42
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-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-N-[2-(ethylamino)-2-oxoethyl]-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enamide
CID 9489312
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[1-[(4-methylphenyl)methyl]-3-phenylpyrazol-4-yl]prop-2-enoate
CID 8913846
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351858
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-1-(1-oxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56570904
3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[2-methyl-5-(1,3,4-oxadiazol-2-yl)phenyl]prop-2-enamide
CID 55964102
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
4-[3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687244

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide (CID 78857452) is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide is Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)NC(C)CO)cc1.
What is the InChIKey of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide?
The InChIKey is RNVNANLWMCYKRJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-8-10-20(11-9-17)23-21(12-13-22(28)24-18(2)16-27)15-26(25-23)14-19-6-4-3-5-7-19/h3-13,15,18,27H,14,16H2,1-2H3,(H,24,28)/b13-12+.
What are the key properties of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide?
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-N-(1-hydroxypropan-2-yl)prop-2-enamide is sourced from PubChem (CID 78857452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).