(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide

C28H26N4O3 — CID 35334651

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
SMILESCOCC(=O)Nc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H26N4O3/c1-35-20-27(34)30-25-15-13-24(14-16-25)29-26(33)17-12-23-19-32(18-21-8-4-2-5-9-21)31-28(23)22-10-6-3-7-11-22/h2-17,19H,18,20H2,1H3,(H,29,33)(H,30,34)/b17-12+
InChIKeyOJYLKGFGBSGWFK-SFQUDFHCSA-N
MW466.54 g/mol
LogP4.84
Rot. Bonds9

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide (PubChem CID 35334651) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
PubChem CID35334651
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
SMILESCOCC(=O)Nc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C28H26N4O3/c1-35-20-27(34)30-25-15-13-24(14-16-25)29-26(33)17-12-23-19-32(18-21-8-4-2-5-9-21)31-28(23)22-10-6-3-7-11-22/h2-17,19H,18,20H2,1H3,(H,29,33)(H,30,34)/b17-12+
InChIKeyOJYLKGFGBSGWFK-SFQUDFHCSA-N
XLogP4.84
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.84
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

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368734
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 30845618
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenylprop-2-enamide
CID 35332007
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55962769
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide (CID 35334651) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide is COCC(=O)Nc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide?
The InChIKey is OJYLKGFGBSGWFK-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-35-20-27(34)30-25-15-13-24(14-16-25)29-26(33)17-12-23-19-32(18-21-8-4-2-5-9-21)31-28(23)22-10-6-3-7-11-22/h2-17,19H,18,20H2,1H3,(H,29,33)(H,30,34)/b17-12+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide has a molecular weight of 466.54 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 35334651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).