1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

C17H22N4O3 — CID 111750633

IUPAC1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCC1CCc2ccccc2N1CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H22N4O3/c1-2-14-8-7-13-5-3-4-6-17(13)20(14)12-16(22)11-19-10-15(9-18-19)21(23)24/h3-6,9-10,14,16,22H,2,7-8,11-12H2,1H3
InChIKeySPIFVJLVOOGMNQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.38
Rot. Bonds6

About 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111750633) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111750633
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCC1CCc2ccccc2N1CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H22N4O3/c1-2-14-8-7-13-5-3-4-6-17(13)20(14)12-16(22)11-19-10-15(9-18-19)21(23)24/h3-6,9-10,14,16,22H,2,7-8,11-12H2,1H3
InChIKeySPIFVJLVOOGMNQ-UHFFFAOYSA-N
XLogP2.38
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
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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Related Compounds

1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111497101
(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98775320
1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111496299
(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol
CID 95901109
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111476128
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111750633) is 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is CCC1CCc2ccccc2N1CC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is SPIFVJLVOOGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-2-14-8-7-13-5-3-4-6-17(13)20(14)12-16(22)11-19-10-15(9-18-19)21(23)24/h3-6,9-10,14,16,22H,2,7-8,11-12H2,1H3.
What are the key properties of 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 330.39 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111750633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).