ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

C16H15N3O2 — CID 2815116

IUPACethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)13(10-17)9-14-11-19(18-12(14)2)15-7-5-4-6-8-15/h4-9,11H,3H2,1-2H3
InChIKeyLXJMGWJFZOXRBK-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.65
Rot. Bonds4

About ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2815116) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID2815116
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Nameethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C16H15N3O2/c1-3-21-16(20)13(10-17)9-14-11-19(18-12(14)2)15-7-5-4-6-8-15/h4-9,11H,3H2,1-2H3
InChIKeyLXJMGWJFZOXRBK-UHFFFAOYSA-N
XLogP2.65
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4700833
ethyl (Z)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6193239
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 23428351
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 18806133
ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 94130507
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 2815116) is ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is LXJMGWJFZOXRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-3-21-16(20)13(10-17)9-14-11-19(18-12(14)2)15-7-5-4-6-8-15/h4-9,11H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 281.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2815116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).