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

C11H17N7O3 — CID 129411098

IUPAC(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@H](N=[N+]=[N-])C[C@@](C)(O)C1
InChIInChI=1S/C11H17N7O3/c1-11(19)5-8(14-15-12)3-4-17(7-11)10-9(18(20)21)6-13-16(10)2/h6,8,19H,3-5,7H2,1-2H3/t8-,11+/m0/s1
InChIKeyGCIUTWBUTNMJHA-GZMMTYOYSA-N
MW295.30 g/mol
LogP1.36
Rot. Bonds3

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

(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol (PubChem CID 129411098) has the molecular formula C11H17N7O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
PubChem CID129411098
Molecular FormulaC11H17N7O3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@H](N=[N+]=[N-])C[C@@](C)(O)C1
InChIInChI=1S/C11H17N7O3/c1-11(19)5-8(14-15-12)3-4-17(7-11)10-9(18(20)21)6-13-16(10)2/h6,8,19H,3-5,7H2,1-2H3/t8-,11+/m0/s1
InChIKeyGCIUTWBUTNMJHA-GZMMTYOYSA-N
XLogP1.36
TPSA133.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol
CID 125499086
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86679984
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one
CID 86680005
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
tert-butyl N-[[6-fluoro-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]amino]carbamate
CID 152631457
5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol
CID 89456706
(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411121
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol
CID 86712996
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
CID 86713786

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
The IUPAC name of (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol (CID 129411098) is (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol.
What is the SMILES notation for (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
The canonical SMILES for (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol is Cn1ncc([N+](=O)[O-])c1N1CC[C@H](N=[N+]=[N-])C[C@@](C)(O)C1.
What is the InChIKey of (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
The InChIKey is GCIUTWBUTNMJHA-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H17N7O3/c1-11(19)5-8(14-15-12)3-4-17(7-11)10-9(18(20)21)6-13-16(10)2/h6,8,19H,3-5,7H2,1-2H3/t8-,11+/m0/s1.
What are the key properties of (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol?
(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol has a molecular weight of 295.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol is sourced from PubChem (CID 129411098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).