3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one

C18H17ClN6O6 — CID 159125084

About 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one

3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 159125084) has the molecular formula C18H17ClN6O6 and a molecular weight of 448.82 g/mol. Its IUPAC name is 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one
• PubChem CID: 159125084
• Molecular Formula: C18H17ClN6O6
• Molecular Weight: 448.82 g/mol
• Exact Mass: 448.09
• IUPAC Name: 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one
• SMILES: COC(=O)c1cc(C(=O)O)nc2c(N)cnn12.Cn1c(=O)oc2ccc(CNCl)cc21
• InChI: InChI=1S/C9H9ClN2O2.C9H8N4O4/c1-12-7-4-6(5-11-10)2-3-8(7)14-9(12)13;1-17-9(16)6-2-5(8(14)15)12-7-4(10)3-11-13(6)7/h2-4,11H,5H2,1H3;2-3H,10H2,1H3,(H,14,15)
• InChIKey: KGEFQVQUDFGDFQ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 166.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.82
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one?

The IUPAC name of 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one (CID 159125084) is 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one?

The canonical SMILES for 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one is COC(=O)c1cc(C(=O)O)nc2c(N)cnn12.Cn1c(=O)oc2ccc(CNCl)cc21.

What is the InChIKey of 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one?

The InChIKey is KGEFQVQUDFGDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2.C9H8N4O4/c1-12-7-4-6(5-11-10)2-3-8(7)14-9(12)13;1-17-9(16)6-2-5(8(14)15)12-7-4(10)3-11-13(6)7/h2-4,11H,5H2,1H3;2-3H,10H2,1H3,(H,14,15).

What are the key properties of 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one?

3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 448.82 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 159125084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).