(3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone

C18H13N5O4 — CID 126458405

IUPAC(3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone
SMILESCOc1ccc2nc3c(cc2c1)c(N)nn3C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O4/c1-27-11-6-7-14-10(8-11)9-13-16(19)21-22(17(13)20-14)18(24)12-4-2-3-5-15(12)23(25)26/h2-9H,1H3,(H2,19,21)
InChIKeyRBHNLGVTFQSMII-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.77
Rot. Bonds3

About (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone

(3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone (PubChem CID 126458405) has the molecular formula C18H13N5O4 and a molecular weight of 363.33 g/mol. Its IUPAC name is (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone
PubChem CID126458405
Molecular FormulaC18H13N5O4
Molecular Weight363.33 g/mol
Exact Mass363.10
IUPAC Name(3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone
SMILESCOc1ccc2nc3c(cc2c1)c(N)nn3C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O4/c1-27-11-6-7-14-10(8-11)9-13-16(19)21-22(17(13)20-14)18(24)12-4-2-3-5-15(12)23(25)26/h2-9H,1H3,(H2,19,21)
InChIKeyRBHNLGVTFQSMII-UHFFFAOYSA-N
XLogP2.77
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone (CID 126458405) is (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone is COc1ccc2nc3c(cc2c1)c(N)nn3C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone?
The InChIKey is RBHNLGVTFQSMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4/c1-27-11-6-7-14-10(8-11)9-13-16(19)21-22(17(13)20-14)18(24)12-4-2-3-5-15(12)23(25)26/h2-9H,1H3,(H2,19,21).
What are the key properties of (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone?
(3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone has a molecular weight of 363.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 126458405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).