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

C10H15N7O3 — CID 138974070

IUPAC(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](O)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C10H15N7O3/c1-15-10(8(6-12-15)17(19)20)16-4-2-7(13-14-11)9(18)3-5-16/h6-7,9,18H,2-5H2,1H3/t7-,9-/m1/s1
InChIKeyVTGZBTDJXMPNEZ-VXNVDRBHSA-N
MW281.28 g/mol
LogP0.97
Rot. Bonds3

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

(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol (PubChem CID 138974070) has the molecular formula C10H15N7O3 and a molecular weight of 281.28 g/mol. Its IUPAC name is (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
PubChem CID138974070
Molecular FormulaC10H15N7O3
Molecular Weight281.28 g/mol
Exact Mass281.12
IUPAC Name(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CC[C@@H](O)[C@H](N=[N+]=[N-])CC1
InChIInChI=1S/C10H15N7O3/c1-15-10(8(6-12-15)17(19)20)16-4-2-7(13-14-11)9(18)3-5-16/h6-7,9,18H,2-5H2,1H3/t7-,9-/m1/s1
InChIKeyVTGZBTDJXMPNEZ-VXNVDRBHSA-N
XLogP0.97
TPSA133.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.97
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

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86679968
1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-1,4-diazepan-6-ol
CID 86679986
4-azido-5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 86680000
5-azido-1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-ol
CID 86680002
2,2,2-trifluoro-N-(5-hydroxy-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86680115
1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-4-(trifluoromethyl)azepan-4-ol
CID 86680134
[1-[2-(2,2-Difluoroethyl)-4-nitropyrazol-3-yl]-5-hydroxyazepan-4-yl]carbamic acid
CID 89456662
5-azido-1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-3-ol
CID 89456706
4-azido-5-fluoro-1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 89456745
6,6-difluoro-N,N-dimethyl-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-amine
CID 89456746

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
The IUPAC name of (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol (CID 138974070) is (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol.
What is the SMILES notation for (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
The canonical SMILES for (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol is Cn1ncc([N+](=O)[O-])c1N1CC[C@@H](O)[C@H](N=[N+]=[N-])CC1.
What is the InChIKey of (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
The InChIKey is VTGZBTDJXMPNEZ-VXNVDRBHSA-N. The full InChI is InChI=1S/C10H15N7O3/c1-15-10(8(6-12-15)17(19)20)16-4-2-7(13-14-11)9(18)3-5-16/h6-7,9,18H,2-5H2,1H3/t7-,9-/m1/s1.
What are the key properties of (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
(4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol has a molecular weight of 281.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-azido-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol is sourced from PubChem (CID 138974070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).