methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate

C26H21N3O4 — CID 76877718

IUPACmethyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-25(31)18-33-23-10-7-19(8-11-23)24(30)12-9-21-17-29(22-5-3-2-4-6-22)28-26(21)20-13-15-27-16-14-20/h2-17H,18H2,1H3
InChIKeyRXUVFPXTRRLOPW-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.38
Rot. Bonds8

About methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate

methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate (PubChem CID 76877718) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
PubChem CID76877718
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Namemethyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccncc2)cc1
InChIInChI=1S/C26H21N3O4/c1-32-25(31)18-33-23-10-7-19(8-11-23)24(30)12-9-21-17-29(22-5-3-2-4-6-22)28-26(21)20-13-15-27-16-14-20/h2-17H,18H2,1H3
InChIKeyRXUVFPXTRRLOPW-UHFFFAOYSA-N
XLogP4.38
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]butanoic acid
CID 76878364
(E)-1-(4-methylphenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 18228455
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-1-(4-methoxyphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 10068737
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 18830508
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
N-[4-[(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 18830507
1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 2901779
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 3917328
ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 55884369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate (CID 76877718) is methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate is COC(=O)COc1ccc(C(=O)C=Cc2cn(-c3ccccc3)nc2-c2ccncc2)cc1.
What is the InChIKey of methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is RXUVFPXTRRLOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-32-25(31)18-33-23-10-7-19(8-11-23)24(30)12-9-21-17-29(22-5-3-2-4-6-22)28-26(21)20-13-15-27-16-14-20/h2-17H,18H2,1H3.
What are the key properties of methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate?
methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 439.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 76877718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).