(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol

C16H18N4O3 — CID 95901109

IUPAC(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)CN2CC3(CC3)c3ccccc32)c1
InChIInChI=1S/C16H18N4O3/c21-13(10-19-8-12(7-17-19)20(22)23)9-18-11-16(5-6-16)14-3-1-2-4-15(14)18/h1-4,7-8,13,21H,5-6,9-11H2/t13-/m0/s1
InChIKeyUXBFFWHBOIYIHS-ZDUSSCGKSA-N
MW314.35 g/mol
LogP1.70
Rot. Bonds5

About (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol

(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol (PubChem CID 95901109) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol
PubChem CID95901109
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)CN2CC3(CC3)c3ccccc32)c1
InChIInChI=1S/C16H18N4O3/c21-13(10-19-8-12(7-17-19)20(22)23)9-18-11-16(5-6-16)14-3-1-2-4-15(14)18/h1-4,7-8,13,21H,5-6,9-11H2/t13-/m0/s1
InChIKeyUXBFFWHBOIYIHS-ZDUSSCGKSA-N
XLogP1.70
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.70
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

(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
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111750633
1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111497101
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111476128
1-(4-nitropyrazol-1-yl)-3-(4-thiophen-2-ylpiperazin-1-yl)propan-2-ol
CID 71854303
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol (CID 95901109) is (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol is O=[N+]([O-])c1cnn(C[C@@H](O)CN2CC3(CC3)c3ccccc32)c1.
What is the InChIKey of (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol?
The InChIKey is UXBFFWHBOIYIHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-13(10-19-8-12(7-17-19)20(22)23)9-18-11-16(5-6-16)14-3-1-2-4-15(14)18/h1-4,7-8,13,21H,5-6,9-11H2/t13-/m0/s1.
What are the key properties of (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol?
(2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol has a molecular weight of 314.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitropyrazol-1-yl)-3-spiro[2H-indole-3,1'-cyclopropane]-1-ylpropan-2-ol is sourced from PubChem (CID 95901109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).