3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid

C24H28ClN5O5 — CID 58853875

About 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid

3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid (PubChem CID 58853875) has the molecular formula C24H28ClN5O5 and a molecular weight of 501.97 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid
• PubChem CID: 58853875
• Molecular Formula: C24H28ClN5O5
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.18
• IUPAC Name: 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nn3cc(C(=O)O)[nH]c(=O)c3c2Cc2ccccc2Cl)C1
• InChI: InChI=1S/C24H28ClN5O5/c1-24(2,3)35-23(34)26-15-8-6-10-29(12-15)20-16(11-14-7-4-5-9-17(14)25)19-21(31)27-18(22(32)33)13-30(19)28-20/h4-5,7,9,13,15H,6,8,10-12H2,1-3H3,(H,26,34)(H,27,31)(H,32,33)/t15-/m1/s1
• InChIKey: HWNBBNJJXCNVOX-OAHLLOKOSA-N
• XLogP: 3.46
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid (CID 58853875) is 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nn3cc(C(=O)O)[nH]c(=O)c3c2Cc2ccccc2Cl)C1.

What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

The InChIKey is HWNBBNJJXCNVOX-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H28ClN5O5/c1-24(2,3)35-23(34)26-15-8-6-10-29(12-15)20-16(11-14-7-4-5-9-17(14)25)19-21(31)27-18(22(32)33)13-30(19)28-20/h4-5,7,9,13,15H,6,8,10-12H2,1-3H3,(H,26,34)(H,27,31)(H,32,33)/t15-/m1/s1.

What are the key properties of 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid?

3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid has a molecular weight of 501.97 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 58853875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).