1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

C14H24N4O3 — CID 60897516

IUPAC1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNC2CCCCCCC2)c1
InChIInChI=1S/C14H24N4O3/c19-14(11-17-10-13(8-16-17)18(20)21)9-15-12-6-4-2-1-3-5-7-12/h8,10,12,14-15,19H,1-7,9,11H2
InChIKeyQMMKPXYOYATVKR-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.85
Rot. Bonds6

About 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 60897516) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID60897516
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(CC(O)CNC2CCCCCCC2)c1
InChIInChI=1S/C14H24N4O3/c19-14(11-17-10-13(8-16-17)18(20)21)9-15-12-6-4-2-1-3-5-7-12/h8,10,12,14-15,19H,1-7,9,11H2
InChIKeyQMMKPXYOYATVKR-UHFFFAOYSA-N
XLogP1.85
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.85
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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Related Compounds

1-[(1,1-dioxothian-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60908593
1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 114545822
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
3-[[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]methyl]cyclobutan-1-ol
CID 66006120
(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 97010459
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-[2-(oxolan-2-yl)ethylamino]propan-2-ol
CID 61039617
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol
CID 100838500
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334

Frequently Asked Questions

What is the IUPAC name of 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 60897516) is 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(CC(O)CNC2CCCCCCC2)c1.
What is the InChIKey of 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is QMMKPXYOYATVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3/c19-14(11-17-10-13(8-16-17)18(20)21)9-15-12-6-4-2-1-3-5-7-12/h8,10,12,14-15,19H,1-7,9,11H2.
What are the key properties of 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 296.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 60897516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).