4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one

C77H96N8O8 — CID 161160265

About 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one

4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one (PubChem CID 161160265) has the molecular formula C77H96N8O8 and a molecular weight of 1261.66 g/mol. Its IUPAC name is 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one
• PubChem CID: 161160265
• Molecular Formula: C77H96N8O8
• Molecular Weight: 1261.66 g/mol
• Exact Mass: 1260.74
• IUPAC Name: 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one
• SMILES: CC1=NN(CC(=O)C2=CC=CC2)C(=O)C1(C)[C@@H]1CC2CCC1C2.CC1=NN(CC(=O)C2=CC=CC2)C(=O)C1(C)[C@H]1CC2CCC1C2.CC1=NN(CC(=O)C2=CC=CC2)C(=O)[C@@]1(C)C1CC2CCC1C2.CC1=NN(CC(=O)c2ccccc2)C(=O)[C@@]1(C)[C@@H]1C[C@H]2CC[C@@H]1C2
• InChI: InChI=1S/C20H24N2O2.3C19H24N2O2/c1-13-20(2,17-11-14-8-9-16(17)10-14)19(24)22(21-13)12-18(23)15-6-4-3-5-7-15;3*1-12-19(2,16-10-13-7-8-15(16)9-13)18(23)21(20-12)11-17(22)14-5-3-4-6-14/h3-7,14,16-17H,8-12H2,1-2H3;3*3-5,13,15-16H,6-11H2,1-2H3/t14-,16+,17+,20+;13?,15?,16?,19-;2*13?,15?,16-,19?/m0110/s1
• InChIKey: UPVFAJVGJPJPFO-GWGAEHHVSA-N
• XLogP: 12.84
• TPSA: 198.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.66
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one?

The IUPAC name of 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one (CID 161160265) is 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one.

What is the SMILES notation for 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one?

The canonical SMILES for 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one is CC1=NN(CC(=O)C2=CC=CC2)C(=O)C1(C)[C@@H]1CC2CCC1C2.CC1=NN(CC(=O)C2=CC=CC2)C(=O)C1(C)[C@H]1CC2CCC1C2.CC1=NN(CC(=O)C2=CC=CC2)C(=O)[C@@]1(C)C1CC2CCC1C2.CC1=NN(CC(=O)c2ccccc2)C(=O)[C@@]1(C)[C@@H]1C[C@H]2CC[C@@H]1C2.

What is the InChIKey of 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one?

The InChIKey is UPVFAJVGJPJPFO-GWGAEHHVSA-N. The full InChI is InChI=1S/C20H24N2O2.3C19H24N2O2/c1-13-20(2,17-11-14-8-9-16(17)10-14)19(24)22(21-13)12-18(23)15-6-4-3-5-7-15;3*1-12-19(2,16-10-13-7-8-15(16)9-13)18(23)21(20-12)11-17(22)14-5-3-4-6-14/h3-7,14,16-17H,8-12H2,1-2H3;3*3-5,13,15-16H,6-11H2,1-2H3/t14-,16+,17+,20+;13?,15?,16?,19-;2*13?,15?,16-,19?/m0110/s1.

What are the key properties of 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one?

4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one has a molecular weight of 1261.66 g/mol, XLogP of 12.84, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;4-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-(2-bicyclo[2.2.1]heptanyl)-2-(2-cyclopenta-1,3-dien-1-yl-2-oxoethyl)-4,5-dimethylpyrazol-3-one;(4S)-4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4,5-dimethyl-2-phenacylpyrazol-3-one is sourced from PubChem (CID 161160265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).