(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

C28H26FN3O3 — CID 19409568

IUPAC(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)cc1COc1ccccc1
InChIInChI=1S/C28H26FN3O3/c1-20-16-27(31-32(20)18-22-8-6-7-11-25(22)29)30-28(33)15-13-21-12-14-26(34-2)23(17-21)19-35-24-9-4-3-5-10-24/h3-17H,18-19H2,1-2H3,(H,30,31,33)/b15-13+
InChIKeyMYNIYLZOQILLAX-FYWRMAATSA-N
MW471.53 g/mol
LogP5.62
Rot. Bonds9

About (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide

(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (PubChem CID 19409568) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
PubChem CID19409568
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)cc1COc1ccccc1
InChIInChI=1S/C28H26FN3O3/c1-20-16-27(31-32(20)18-22-8-6-7-11-25(22)29)30-28(33)15-13-21-12-14-26(34-2)23(17-21)19-35-24-9-4-3-5-10-24/h3-17H,18-19H2,1-2H3,(H,30,31,33)/b15-13+
InChIKeyMYNIYLZOQILLAX-FYWRMAATSA-N
XLogP5.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.62
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-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19409543
(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-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19401969
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19400883
(E)-3-(2-chlorophenyl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 19409508
(E)-N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409341
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19411298
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19410366
3-[(4-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19335177
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284536
(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)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346517

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide (CID 19409568) is (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(C)n(Cc3ccccc3F)n2)cc1COc1ccccc1.
What is the InChIKey of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
The InChIKey is MYNIYLZOQILLAX-FYWRMAATSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-20-16-27(31-32(20)18-22-8-6-7-11-25(22)29)30-28(33)15-13-21-12-14-26(34-2)23(17-21)19-35-24-9-4-3-5-10-24/h3-17H,18-19H2,1-2H3,(H,30,31,33)/b15-13+.
What are the key properties of (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide?
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide has a molecular weight of 471.53 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 19409568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).