6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one

C13H13N5O3 — CID 43543823

IUPAC6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCn1cc(Nc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cn1
InChIInChI=1S/C13H13N5O3/c1-17-7-9(6-14-17)15-11-4-8-2-3-13(19)16-10(8)5-12(11)18(20)21/h4-7,15H,2-3H2,1H3,(H,16,19)
InChIKeyYPDUKWYOXAADNZ-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.96
Rot. Bonds3

About 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one

6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 43543823) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID43543823
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCn1cc(Nc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cn1
InChIInChI=1S/C13H13N5O3/c1-17-7-9(6-14-17)15-11-4-8-2-3-13(19)16-10(8)5-12(11)18(20)21/h4-7,15H,2-3H2,1H3,(H,16,19)
InChIKeyYPDUKWYOXAADNZ-UHFFFAOYSA-N
XLogP1.96
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one (CID 43543823) is 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one is Cn1cc(Nc2cc3c(cc2[N+](=O)[O-])NC(=O)CC3)cn1.
What is the InChIKey of 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is YPDUKWYOXAADNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-17-7-9(6-14-17)15-11-4-8-2-3-13(19)16-10(8)5-12(11)18(20)21/h4-7,15H,2-3H2,1H3,(H,16,19).
What are the key properties of 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one?
6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 287.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-methylpyrazol-4-yl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 43543823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).