tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C16H22N4O3 — CID 176515422

About tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 176515422) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 176515422
• Molecular Formula: C16H22N4O3
• Molecular Weight: 318.38 g/mol
• Exact Mass: 318.17
• IUPAC Name: tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: C#CCNC(=O)c1nn(C)c2c1CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/C16H22N4O3/c1-6-8-17-14(21)13-11-10-20(15(22)23-16(2,3)4)9-7-12(11)19(5)18-13/h1H,7-10H2,2-5H3,(H,17,21)
• InChIKey: XSJGXIFFTPKKSO-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.38
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 176515422) is tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C#CCNC(=O)c1nn(C)c2c1CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is XSJGXIFFTPKKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-6-8-17-14(21)13-11-10-20(15(22)23-16(2,3)4)9-7-12(11)19(5)18-13/h1H,7-10H2,2-5H3,(H,17,21).

What are the key properties of tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 176515422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).