(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid

C10H9N3O3 — CID 104734580

IUPAC(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1ccn2nccc2c1=O
InChIInChI=1S/C10H9N3O3/c14-9(15)2-1-5-12-6-7-13-8(10(12)16)3-4-11-13/h1-4,6-7H,5H2,(H,14,15)/b2-1+
InChIKeyBJUMMJYPMJUVBD-OWOJBTEDSA-N
MW219.20 g/mol
LogP0.14
Rot. Bonds3

About (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid

(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid (PubChem CID 104734580) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
PubChem CID104734580
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1ccn2nccc2c1=O
InChIInChI=1S/C10H9N3O3/c14-9(15)2-1-5-12-6-7-13-8(10(12)16)3-4-11-13/h1-4,6-7H,5H2,(H,14,15)/b2-1+
InChIKeyBJUMMJYPMJUVBD-OWOJBTEDSA-N
XLogP0.14
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid (CID 104734580) is (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid is O=C(O)/C=C/Cn1ccn2nccc2c1=O.
What is the InChIKey of (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
The InChIKey is BJUMMJYPMJUVBD-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9N3O3/c14-9(15)2-1-5-12-6-7-13-8(10(12)16)3-4-11-13/h1-4,6-7H,5H2,(H,14,15)/b2-1+.
What are the key properties of (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid is sourced from PubChem (CID 104734580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).