3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid

C11H11N3O3 — CID 42943780

IUPAC3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESNC(=O)C1CC(C(=O)O)=NN1c1ccccc1
InChIInChI=1S/C11H11N3O3/c12-10(15)9-6-8(11(16)17)13-14(9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,12,15)(H,16,17)
InChIKeyLUYBWURXJSOPOJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.19
Rot. Bonds3

About 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid

3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 42943780) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID42943780
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESNC(=O)C1CC(C(=O)O)=NN1c1ccccc1
InChIInChI=1S/C11H11N3O3/c12-10(15)9-6-8(11(16)17)13-14(9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,12,15)(H,16,17)
InChIKeyLUYBWURXJSOPOJ-UHFFFAOYSA-N
XLogP0.19
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid (CID 42943780) is 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid is NC(=O)C1CC(C(=O)O)=NN1c1ccccc1.
What is the InChIKey of 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is LUYBWURXJSOPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c12-10(15)9-6-8(11(16)17)13-14(9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,12,15)(H,16,17).
What are the key properties of 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 233.23 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 42943780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).