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

C11H11N3O3 — CID 104734602

IUPAC(Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
SMILESC/C(=C/Cn1ccn2nccc2c1=O)C(=O)O
InChIInChI=1S/C11H11N3O3/c1-8(11(16)17)3-5-13-6-7-14-9(10(13)15)2-4-12-14/h2-4,6-7H,5H2,1H3,(H,16,17)/b8-3-
InChIKeyULTMAKKZZFODHG-BAQGIRSFSA-N
MW233.23 g/mol
LogP0.53
Rot. Bonds3

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

(Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid (PubChem CID 104734602) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
PubChem CID104734602
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name(Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
SMILESC/C(=C/Cn1ccn2nccc2c1=O)C(=O)O
InChIInChI=1S/C11H11N3O3/c1-8(11(16)17)3-5-13-6-7-14-9(10(13)15)2-4-12-14/h2-4,6-7H,5H2,1H3,(H,16,17)/b8-3-
InChIKeyULTMAKKZZFODHG-BAQGIRSFSA-N
XLogP0.53
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.53
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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Related Compounds

(E)-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid
CID 104734580
2,2-dimethyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)butanoic acid
CID 113446806
5-(3-hydroxybutyl)pyrazolo[1,5-a]pyrazin-4-one
CID 104735134
2-[1-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]cyclopropyl]acetic acid
CID 113446805
5-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735255
5-[2-(3,4-dimethylphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735025
2-amino-6-[(4-oxopyrazolo[1,5-a]pyrazin-5-yl)methyl]benzoic acid
CID 104825110
5-(5-aminohexyl)pyrazolo[1,5-a]pyrazin-4-one
CID 113446718
5-[2-hydroxy-3-(methylamino)propyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104734857
5-[2-(2-methoxyphenyl)-2-oxoethyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735022
5-[3-(4-fluorophenyl)-2-oxopropyl]pyrazolo[1,5-a]pyrazin-4-one
CID 104735055
trifluoro-[3-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)prop-1-en-2-yl]boranuide
CID 106746464

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid (CID 104734602) is (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid is C/C(=C/Cn1ccn2nccc2c1=O)C(=O)O.
What is the InChIKey of (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
The InChIKey is ULTMAKKZZFODHG-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8(11(16)17)3-5-13-6-7-14-9(10(13)15)2-4-12-14/h2-4,6-7H,5H2,1H3,(H,16,17)/b8-3-.
What are the key properties of (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid?
(Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-4-(4-oxopyrazolo[1,5-a]pyrazin-5-yl)but-2-enoic acid is sourced from PubChem (CID 104734602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).