ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate

C21H24N4O2 — CID 3585965

IUPACethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(C)nn(-c2ccccc2)c1N1CCCCC1
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)17(15-22)14-19-16(2)23-25(18-10-6-4-7-11-18)20(19)24-12-8-5-9-13-24/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3
InChIKeySTGWKKDVPFAKBT-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.64
Rot. Bonds5

About ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate

ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 3585965) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate
PubChem CID3585965
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nameethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(C)nn(-c2ccccc2)c1N1CCCCC1
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)17(15-22)14-19-16(2)23-25(18-10-6-4-7-11-18)20(19)24-12-8-5-9-13-24/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3
InChIKeySTGWKKDVPFAKBT-UHFFFAOYSA-N
XLogP3.64
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate (CID 3585965) is ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1c(C)nn(-c2ccccc2)c1N1CCCCC1.
What is the InChIKey of ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is STGWKKDVPFAKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-27-21(26)17(15-22)14-19-16(2)23-25(18-10-6-4-7-11-18)20(19)24-12-8-5-9-13-24/h4,6-7,10-11,14H,3,5,8-9,12-13H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate?
ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 364.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 3585965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).