2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

C32H30N9O4S+ — CID 148994799

About 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide

2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (PubChem CID 148994799) has the molecular formula C32H30N9O4S+ and a molecular weight of 636.72 g/mol. Its IUPAC name is 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• PubChem CID: 148994799
• Molecular Formula: C32H30N9O4S+
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.21
• IUPAC Name: 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
• SMILES: CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3C(C)S(N)(=O)=O)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H29N9O4S/c1-19(37-31(42)27-29(33)38-40-16-8-15-35-30(27)40)25-17-22-10-7-9-21(26(22)32(43)41(25)24-11-5-4-6-12-24)13-14-23-18-36-39(3)28(23)20(2)46(34,44)45/h4-12,15-20H,1-3H3,(H5,33,34,37,38,42,44,45)/p+1
• InChIKey: FWYYHLUOYDXEJC-UHFFFAOYSA-O
• XLogP: 2.01
• TPSA: 187.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The IUPAC name of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide (CID 148994799) is 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide.

What is the SMILES notation for 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The canonical SMILES for 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is CC(NC(=O)c1c(N)[nH][n+]2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3C(C)S(N)(=O)=O)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

The InChIKey is FWYYHLUOYDXEJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H29N9O4S/c1-19(37-31(42)27-29(33)38-40-16-8-15-35-30(27)40)25-17-22-10-7-9-21(26(22)32(43)41(25)24-11-5-4-6-12-24)13-14-23-18-36-39(3)28(23)20(2)46(34,44)45/h4-12,15-20H,1-3H3,(H5,33,34,37,38,42,44,45)/p+1.

What are the key properties of 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide?

2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide has a molecular weight of 636.72 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[8-[2-[1-methyl-5-(1-sulfamoylethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide is sourced from PubChem (CID 148994799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).