2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C23H21N3O3 — CID 7948248

IUPAC2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C23H21N3O3/c1-17-8-10-18(11-9-17)22-20(14-19(15-24)23(27)29-13-12-28-2)16-26(25-22)21-6-4-3-5-7-21/h3-11,14,16H,12-13H2,1-2H3/b19-14+
InChIKeySOMYDKVWIYYDSD-XMHGGMMESA-N
MW387.44 g/mol
LogP3.94
Rot. Bonds7

About 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 7948248) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID7948248
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1
InChIInChI=1S/C23H21N3O3/c1-17-8-10-18(11-9-17)22-20(14-19(15-24)23(27)29-13-12-28-2)16-26(25-22)21-6-4-3-5-7-21/h3-11,14,16H,12-13H2,1-2H3/b19-14+
InChIKeySOMYDKVWIYYDSD-XMHGGMMESA-N
XLogP3.94
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4082942
2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4669688
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 7948248) is 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is COCCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1.
What is the InChIKey of 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is SOMYDKVWIYYDSD-XMHGGMMESA-N. The full InChI is InChI=1S/C23H21N3O3/c1-17-8-10-18(11-9-17)22-20(14-19(15-24)23(27)29-13-12-28-2)16-26(25-22)21-6-4-3-5-7-21/h3-11,14,16H,12-13H2,1-2H3/b19-14+.
What are the key properties of 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 387.44 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7948248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).