3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C20H19N7O4 — CID 143344791

About 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 143344791) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 143344791
• Molecular Formula: C20H19N7O4
• Molecular Weight: 421.42 g/mol
• Exact Mass: 421.15
• IUPAC Name: 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: CC(O)c1cc(C(=O)NCc2cccc(Nc3c(N)c(=O)c3=O)c2)nc2c(N)cnn12
• InChI: InChI=1S/C20H19N7O4/c1-9(28)14-6-13(26-19-12(21)8-24-27(14)19)20(31)23-7-10-3-2-4-11(5-10)25-16-15(22)17(29)18(16)30/h2-6,8-9,25,28H,7,21-22H2,1H3,(H,23,31)
• InChIKey: CJVCPOQXIDSWSO-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 177.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.42
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 143344791) is 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is CC(O)c1cc(C(=O)NCc2cccc(Nc3c(N)c(=O)c3=O)c2)nc2c(N)cnn12.

What is the InChIKey of 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is CJVCPOQXIDSWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-9(28)14-6-13(26-19-12(21)8-24-27(14)19)20(31)23-7-10-3-2-4-11(5-10)25-16-15(22)17(29)18(16)30/h2-6,8-9,25,28H,7,21-22H2,1H3,(H,23,31).

What are the key properties of 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 0.22, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methyl]-7-(1-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 143344791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).