2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one

C20H18ClN7O6 — CID 158277092

About 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one

2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 158277092) has the molecular formula C20H18ClN7O6 and a molecular weight of 487.86 g/mol. Its IUPAC name is 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 158277092
• Molecular Formula: C20H18ClN7O6
• Molecular Weight: 487.86 g/mol
• Exact Mass: 487.10
• IUPAC Name: 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COC(=O)c1cc(C(=O)O)nc2cc(N)nn12.O=c1[nH]c(-c2ccc3c(c2)CC[C@@H]3NCl)no1
• InChI: InChI=1S/C11H10ClN3O2.C9H8N4O4/c12-14-9-4-2-6-5-7(1-3-8(6)9)10-13-11(16)17-15-10;1-17-9(16)5-2-4(8(14)15)11-7-3-6(10)12-13(5)7/h1,3,5,9,14H,2,4H2,(H,13,15,16);2-3H,1H3,(H2,10,12)(H,14,15)/t9-;/m0./s1
• InChIKey: GJSVXDWPKDRZFN-FVGYRXGTSA-N
• XLogP: 1.56
• TPSA: 190.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.86
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
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 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 158277092) is 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one is COC(=O)c1cc(C(=O)O)nc2cc(N)nn12.O=c1[nH]c(-c2ccc3c(c2)CC[C@@H]3NCl)no1.

What is the InChIKey of 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is GJSVXDWPKDRZFN-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H10ClN3O2.C9H8N4O4/c12-14-9-4-2-6-5-7(1-3-8(6)9)10-13-11(16)17-15-10;1-17-9(16)5-2-4(8(14)15)11-7-3-6(10)12-13(5)7/h1,3,5,9,14H,2,4H2,(H,13,15,16);2-3H,1H3,(H2,10,12)(H,14,15)/t9-;/m0./s1.

What are the key properties of 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one?

2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 487.86 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;3-[(1S)-1-(chloroamino)-2,3-dihydro-1H-inden-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 158277092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).