(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

C28H26ClN3O3 — CID 19400674

IUPAC(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nn(Cc3ccccc3)cc2Cl)cc1COc1ccccc1C
InChIInChI=1S/C28H26ClN3O3/c1-20-8-6-7-11-25(20)35-19-23-16-21(12-14-26(23)34-2)13-15-27(33)30-28-24(29)18-32(31-28)17-22-9-4-3-5-10-22/h3-16,18H,17,19H2,1-2H3,(H,30,31,33)/b15-13+
InChIKeySPUDKUZCTZXOHN-FYWRMAATSA-N
MW487.99 g/mol
LogP6.13
Rot. Bonds9

About (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19400674) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
PubChem CID19400674
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC Name(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2nn(Cc3ccccc3)cc2Cl)cc1COc1ccccc1C
InChIInChI=1S/C28H26ClN3O3/c1-20-8-6-7-11-25(20)35-19-23-16-21(12-14-26(23)34-2)13-15-27(33)30-28-24(29)18-32(31-28)17-22-9-4-3-5-10-22/h3-16,18H,17,19H2,1-2H3,(H,30,31,33)/b15-13+
InChIKeySPUDKUZCTZXOHN-FYWRMAATSA-N
XLogP6.13
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409341
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409115
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19402912
(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19347192
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19335473
(E)-N-[3-(4-chloropyrazol-1-yl)propyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19330271
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19401977
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19400883
(E)-N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19287263
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-N-[(1-methylpyrazol-3-yl)methyl]prop-2-enamide
CID 19329215
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19325246
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide (CID 19400674) is (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2nn(Cc3ccccc3)cc2Cl)cc1COc1ccccc1C.
What is the InChIKey of (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
The InChIKey is SPUDKUZCTZXOHN-FYWRMAATSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-20-8-6-7-11-25(20)35-19-23-16-21(12-14-26(23)34-2)13-15-27(33)30-28-24(29)18-32(31-28)17-22-9-4-3-5-10-22/h3-16,18H,17,19H2,1-2H3,(H,30,31,33)/b15-13+.
What are the key properties of (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide?
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 487.99 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19400674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).