2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C13H13N3O3 — CID 123603284

IUPAC2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC=C/C(=C\C)c1cc2ncc(C(=O)O)c(=O)n2[nH]1
InChIInChI=1S/C13H13N3O3/c1-3-5-8(4-2)10-6-11-14-7-9(13(18)19)12(17)16(11)15-10/h3-7,15H,1-2H3,(H,18,19)/b5-3?,8-4+
InChIKeyAXZGEAMOVZQWHO-ZDUSDAAASA-N
MW259.27 g/mol
LogP1.70
Rot. Bonds3

About 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 123603284) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID123603284
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC=C/C(=C\C)c1cc2ncc(C(=O)O)c(=O)n2[nH]1
InChIInChI=1S/C13H13N3O3/c1-3-5-8(4-2)10-6-11-14-7-9(13(18)19)12(17)16(11)15-10/h3-7,15H,1-2H3,(H,18,19)/b5-3?,8-4+
InChIKeyAXZGEAMOVZQWHO-ZDUSDAAASA-N
XLogP1.70
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 22468379
2-cyclopropyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 72204047
4,7-Dihydro-2-(1-methylethyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 72204216
3-ethyl-2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 118607699
2-[(E)-but-2-en-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 123186342
2-(cyclopropylmethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 123914471
ethane;7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 124018266
6-Ethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 152203224
5-Ethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 56736946
5-Isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 56766750
2,3-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 83670346
7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 84130105

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 123603284) is 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC=C/C(=C\C)c1cc2ncc(C(=O)O)c(=O)n2[nH]1.
What is the InChIKey of 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is AXZGEAMOVZQWHO-ZDUSDAAASA-N. The full InChI is InChI=1S/C13H13N3O3/c1-3-5-8(4-2)10-6-11-14-7-9(13(18)19)12(17)16(11)15-10/h3-7,15H,1-2H3,(H,18,19)/b5-3?,8-4+.
What are the key properties of 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 259.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-hexa-2,4-dien-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 123603284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).