ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate

C9H10N4O2 — CID 2808524

IUPACethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccn[nH]1
InChIInChI=1S/C9H10N4O2/c1-2-15-9(14)7(5-10)6-11-8-3-4-12-13-8/h3-4,6H,2H2,1H3,(H2,11,12,13)/b7-6+
InChIKeyMKNNHBLDCYQHJP-VOTSOKGWSA-N
MW206.20 g/mol
LogP0.79
Rot. Bonds4

About ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate

ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate (PubChem CID 2808524) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate
PubChem CID2808524
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Nameethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccn[nH]1
InChIInChI=1S/C9H10N4O2/c1-2-15-9(14)7(5-10)6-11-8-3-4-12-13-8/h3-4,6H,2H2,1H3,(H2,11,12,13)/b7-6+
InChIKeyMKNNHBLDCYQHJP-VOTSOKGWSA-N
XLogP0.79
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate (CID 2808524) is ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccn[nH]1.
What is the InChIKey of ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The InChIKey is MKNNHBLDCYQHJP-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-2-15-9(14)7(5-10)6-11-8-3-4-12-13-8/h3-4,6H,2H2,1H3,(H2,11,12,13)/b7-6+.
What are the key properties of ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate has a molecular weight of 206.20 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(1H-pyrazol-5-ylamino)prop-2-enoate is sourced from PubChem (CID 2808524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).