ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate

C16H16N4O2 — CID 165344492

IUPACethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1cc(-c2ccccc2)nn1C
InChIInChI=1S/C16H16N4O2/c1-3-22-16(21)13(10-17)11-18-15-9-14(19-20(15)2)12-7-5-4-6-8-12/h4-9,11,18H,3H2,1-2H3
InChIKeyNYAKVBXADORATK-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.47
Rot. Bonds5

About ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate

ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate (PubChem CID 165344492) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate
PubChem CID165344492
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1cc(-c2ccccc2)nn1C
InChIInChI=1S/C16H16N4O2/c1-3-22-16(21)13(10-17)11-18-15-9-14(19-20(15)2)12-7-5-4-6-8-12/h4-9,11,18H,3H2,1-2H3
InChIKeyNYAKVBXADORATK-UHFFFAOYSA-N
XLogP2.47
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate (CID 165344492) is ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate is CCOC(=O)C(C#N)=CNc1cc(-c2ccccc2)nn1C.
What is the InChIKey of ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate?
The InChIKey is NYAKVBXADORATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-22-16(21)13(10-17)11-18-15-9-14(19-20(15)2)12-7-5-4-6-8-12/h4-9,11,18H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate?
ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate has a molecular weight of 296.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate is sourced from PubChem (CID 165344492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).