(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol

C10H17N5O3 — CID 129411121

IUPAC(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@H](N)C[C@H](O)C1
InChIInChI=1S/C10H17N5O3/c1-13-10(9(5-12-13)15(17)18)14-3-2-7(11)4-8(16)6-14/h5,7-8,16H,2-4,6,11H2,1H3/t7-,8-/m0/s1
InChIKeyVJACWULKPWSUSY-YUMQZZPRSA-N
MW255.28 g/mol
LogP-0.38
Rot. Bonds2

About (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol

(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol (PubChem CID 129411121) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol.

Molecular Properties

Compound Name(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
PubChem CID129411121
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@H](N)C[C@H](O)C1
InChIInChI=1S/C10H17N5O3/c1-13-10(9(5-12-13)15(17)18)14-3-2-7(11)4-8(16)6-14/h5,7-8,16H,2-4,6,11H2,1H3/t7-,8-/m0/s1
InChIKeyVJACWULKPWSUSY-YUMQZZPRSA-N
XLogP-0.38
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(3R,4S)-3-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-amine
CID 129411738
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
ethyl 6-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)-5-oxoazepane-4-carboxylate
CID 86679976
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
[6-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456974
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid
CID 175286055
1-(4-amino-1-methylpyrazol-5-yl)piperidin-4-amine
CID 67439094
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
2,2,2-trifluoro-N-[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 86713001
(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411098

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
The IUPAC name of (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol (CID 129411121) is (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol.
What is the SMILES notation for (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
The canonical SMILES for (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol is Cn1ncc([N+](=O)[O-])c1N1CC[C@H](N)C[C@H](O)C1.
What is the InChIKey of (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
The InChIKey is VJACWULKPWSUSY-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-13-10(9(5-12-13)15(17)18)14-3-2-7(11)4-8(16)6-14/h5,7-8,16H,2-4,6,11H2,1H3/t7-,8-/m0/s1.
What are the key properties of (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol has a molecular weight of 255.28 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol is sourced from PubChem (CID 129411121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).