(1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H21N3O4 — CID 1279767

About (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 1279767) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 1279767
• Molecular Formula: C20H21N3O4
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.15
• IUPAC Name: (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: Cc1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C20H21N3O4/c1-11-17(19(25)23(22(11)2)14-6-4-3-5-7-14)21-18(24)15-12-8-9-13(10-12)16(15)20(26)27/h3-9,12-13,15-16H,10H2,1-2H3,(H,21,24)(H,26,27)/t12-,13+,15+,16+/m1/s1
• InChIKey: AQNVIXFHOBUMTK-VRKREXBASA-N
• XLogP: 1.95
• TPSA: 93.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 1279767) is (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is AQNVIXFHOBUMTK-VRKREXBASA-N. The full InChI is InChI=1S/C20H21N3O4/c1-11-17(19(25)23(22(11)2)14-6-4-3-5-7-14)21-18(24)15-12-8-9-13(10-12)16(15)20(26)27/h3-9,12-13,15-16H,10H2,1-2H3,(H,21,24)(H,26,27)/t12-,13+,15+,16+/m1/s1.

What are the key properties of (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

(1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 1279767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).