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

C8H11N3O2 — CID 101481576

IUPACethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C=C/Nc1ccn[nH]1
InChIInChI=1S/C8H11N3O2/c1-2-13-8(12)4-5-9-7-3-6-10-11-7/h3-6H,2H2,1H3,(H2,9,10,11)/b5-4+
InChIKeyKBYNLPDEUYWURJ-SNAWJCMRSA-N
MW181.19 g/mol
LogP0.90
Rot. Bonds4

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

ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate (PubChem CID 101481576) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
PubChem CID101481576
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Nameethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
SMILESCCOC(=O)/C=C/Nc1ccn[nH]1
InChIInChI=1S/C8H11N3O2/c1-2-13-8(12)4-5-9-7-3-6-10-11-7/h3-6H,2H2,1H3,(H2,9,10,11)/b5-4+
InChIKeyKBYNLPDEUYWURJ-SNAWJCMRSA-N
XLogP0.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate (CID 101481576) is ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate is CCOC(=O)/C=C/Nc1ccn[nH]1.
What is the InChIKey of ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
The InChIKey is KBYNLPDEUYWURJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-13-8(12)4-5-9-7-3-6-10-11-7/h3-6H,2H2,1H3,(H2,9,10,11)/b5-4+.
What are the key properties of ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate?
ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate has a molecular weight of 181.19 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate is sourced from PubChem (CID 101481576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).