1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid

C14H14N2O4 — CID 66587772

IUPAC1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CC(C(=O)O)=NN1c1ccccc1
InChIInChI=1S/C14H14N2O4/c1-2-8-14(13(19)20)9-11(12(17)18)15-16(14)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,17,18)(H,19,20)
InChIKeyHOVBBFSEWSFRFU-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.74
Rot. Bonds5

About 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid

1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid (PubChem CID 66587772) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid
PubChem CID66587772
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESC=CCC1(C(=O)O)CC(C(=O)O)=NN1c1ccccc1
InChIInChI=1S/C14H14N2O4/c1-2-8-14(13(19)20)9-11(12(17)18)15-16(14)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,17,18)(H,19,20)
InChIKeyHOVBBFSEWSFRFU-UHFFFAOYSA-N
XLogP1.74
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 94026024
(2S)-1-acetyl-2-prop-2-enylpyrrolidine-2-carboxylic acid
CID 170404236
5,5-bis(prop-2-enyl)-4H-1,2-oxazole-3-carboxylic acid
CID 170551040
methyl 1-benzoyl-4-deuterio-2-prop-2-enylazetidine-2-carboxylate
CID 10635081
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
1,3,5-tris(prop-2-enyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 139957494
5-oxo-2-phenyl-3,4-dihydropyridazine-6-carboxylic acid
CID 158846622
1-phenyl-4-prop-2-enyltriazole
CID 70124249
(3R)-5-ethoxycarbonyl-3-methyl-2-(4-phenoxyphenyl)-4H-pyrazole-3-carboxylic acid
CID 95657641
5-ethenyl-1,3,5-triphenyl-4H-pyrazole
CID 13152578
2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid
CID 53423826
1-[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-2-phenylethane-1,2-dione
CID 56714153

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid (CID 66587772) is 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid is C=CCC1(C(=O)O)CC(C(=O)O)=NN1c1ccccc1.
What is the InChIKey of 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is HOVBBFSEWSFRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-8-14(13(19)20)9-11(12(17)18)15-16(14)10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid?
1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-prop-2-enyl-4H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 66587772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).