ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate

C16H14N4O3 — CID 135724206

IUPACethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C2/C(=O)NN=C2c2cccnc2)c1
InChIInChI=1S/C16H14N4O3/c1-2-23-16(22)11-6-12(18-9-11)7-13-14(19-20-15(13)21)10-4-3-5-17-8-10/h3-9,18H,2H2,1H3,(H,20,21)/b13-7+
InChIKeyAKXWTPDJQPZJSK-NTUHNPAUSA-N
MW310.31 g/mol
LogP1.50
Rot. Bonds4

About ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 135724206) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
PubChem CID135724206
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Nameethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(/C=C2/C(=O)NN=C2c2cccnc2)c1
InChIInChI=1S/C16H14N4O3/c1-2-23-16(22)11-6-12(18-9-11)7-13-14(19-20-15(13)21)10-4-3-5-17-8-10/h3-9,18H,2H2,1H3,(H,20,21)/b13-7+
InChIKeyAKXWTPDJQPZJSK-NTUHNPAUSA-N
XLogP1.50
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', '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 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate (CID 135724206) is ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(/C=C2/C(=O)NN=C2c2cccnc2)c1.
What is the InChIKey of ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is AKXWTPDJQPZJSK-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-2-23-16(22)11-6-12(18-9-11)7-13-14(19-20-15(13)21)10-4-3-5-17-8-10/h3-9,18H,2H2,1H3,(H,20,21)/b13-7+.
What are the key properties of ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-(5-oxo-3-pyridin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135724206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).