(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide

C31H33N3O3 — CID 19346517

IUPAC(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)cc1COc1cccc(C)c1
InChIInChI=1S/C31H33N3O3/c1-21-8-6-10-26(16-21)19-34-24(4)31(23(3)33-34)32-30(35)15-13-25-12-14-29(36-5)27(18-25)20-37-28-11-7-9-22(2)17-28/h6-18H,19-20H2,1-5H3,(H,32,35)/b15-13+
InChIKeyGAIYTGAAEOPINK-FYWRMAATSA-N
MW495.62 g/mol
LogP6.40
Rot. Bonds9

About (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide

(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide (PubChem CID 19346517) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
PubChem CID19346517
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)cc1COc1cccc(C)c1
InChIInChI=1S/C31H33N3O3/c1-21-8-6-10-26(16-21)19-34-24(4)31(23(3)33-34)32-30(35)15-13-25-12-14-29(36-5)27(18-25)20-37-28-11-7-9-22(2)17-28/h6-18H,19-20H2,1-5H3,(H,32,35)/b15-13+
InChIKeyGAIYTGAAEOPINK-FYWRMAATSA-N
XLogP6.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.40
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409641
(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)-N-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346055
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19400883
(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-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284536
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6024096
3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4623200
(E)-3-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6166879
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19336206
(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-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19338641

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)cc1COc1cccc(C)c1.
What is the InChIKey of (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
The InChIKey is GAIYTGAAEOPINK-FYWRMAATSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-21-8-6-10-26(16-21)19-34-24(4)31(23(3)33-34)32-30(35)15-13-25-12-14-29(36-5)27(18-25)20-37-28-11-7-9-22(2)17-28/h6-18H,19-20H2,1-5H3,(H,32,35)/b15-13+.
What are the key properties of (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide?
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide has a molecular weight of 495.62 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 19346517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).