(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide

C29H29N3O4 — CID 26820186

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29N3O4/c1-34-25-16-22(17-26(35-2)29(25)36-3)18-30-27(33)15-14-24-20-32(19-21-10-6-4-7-11-21)31-28(24)23-12-8-5-9-13-23/h4-17,20H,18-19H2,1-3H3,(H,30,33)/b15-14+
InChIKeyLHSWFVIQAVZMPS-CCEZHUSRSA-N
MW483.57 g/mol
LogP4.95
Rot. Bonds10

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 26820186) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
PubChem CID26820186
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29N3O4/c1-34-25-16-22(17-26(35-2)29(25)36-3)18-30-27(33)15-14-24-20-32(19-21-10-6-4-7-11-21)31-28(24)23-12-8-5-9-13-23/h4-17,20H,18-19H2,1-3H3,(H,30,33)/b15-14+
InChIKeyLHSWFVIQAVZMPS-CCEZHUSRSA-N
XLogP4.95
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
1-benzyl-3-(4-chlorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 31446508
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
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-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 46635194
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 56560630
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(E)-3-(2-methoxy-5-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483464
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enamide
CID 72688847

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (CID 26820186) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is COc1cc(CNC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is LHSWFVIQAVZMPS-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-34-25-16-22(17-26(35-2)29(25)36-3)18-30-27(33)15-14-24-20-32(19-21-10-6-4-7-11-21)31-28(24)23-12-8-5-9-13-23/h4-17,20H,18-19H2,1-3H3,(H,30,33)/b15-14+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 483.57 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 26820186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).