(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone

C17H19N5O3 — CID 100629109

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C3CC3)c3ccccc32)n1
InChIInChI=1S/C17H19N5O3/c1-2-19-11-15(22(24)25)16(18-19)17(23)21-10-9-20(12-7-8-12)13-5-3-4-6-14(13)21/h3-6,11-12H,2,7-10H2,1H3
InChIKeyAIHPSXYJCNCHQR-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.44
Rot. Bonds4

About (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 100629109) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
PubChem CID100629109
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone
SMILESCCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C3CC3)c3ccccc32)n1
InChIInChI=1S/C17H19N5O3/c1-2-19-11-15(22(24)25)16(18-19)17(23)21-10-9-20(12-7-8-12)13-5-3-4-6-14(13)21/h3-6,11-12H,2,7-10H2,1H3
InChIKeyAIHPSXYJCNCHQR-UHFFFAOYSA-N
XLogP2.44
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 100629109) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCn1cc([N+](=O)[O-])c(C(=O)N2CCN(C3CC3)c3ccccc32)n1.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
The InChIKey is AIHPSXYJCNCHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-2-19-11-15(22(24)25)16(18-19)17(23)21-10-9-20(12-7-8-12)13-5-3-4-6-14(13)21/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 341.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 100629109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).