(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol

C10H17N5O3 — CID 125499086

IUPAC(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CCNC[C@@](C)(O)C1
InChIInChI=1S/C10H17N5O3/c1-10(16)6-11-3-4-14(7-10)9-8(15(17)18)5-12-13(9)2/h5,11,16H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyQVYGKOOVEILTBI-SNVBAGLBSA-N
MW255.28 g/mol
LogP-0.51
Rot. Bonds2

About (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol

(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol (PubChem CID 125499086) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol
PubChem CID125499086
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CCNC[C@@](C)(O)C1
InChIInChI=1S/C10H17N5O3/c1-10(16)6-11-3-4-14(7-10)9-8(15(17)18)5-12-13(9)2/h5,11,16H,3-4,6-7H2,1-2H3/t10-/m1/s1
InChIKeyQVYGKOOVEILTBI-SNVBAGLBSA-N
XLogP-0.51
TPSA96.46 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 ≤ 5-0.51
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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Frequently Asked Questions

What is the IUPAC name of (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol?
The IUPAC name of (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol (CID 125499086) is (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol?
The canonical SMILES for (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol is Cn1ncc([N+](=O)[O-])c1N1CCNC[C@@](C)(O)C1.
What is the InChIKey of (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol?
The InChIKey is QVYGKOOVEILTBI-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-10(16)6-11-3-4-14(7-10)9-8(15(17)18)5-12-13(9)2/h5,11,16H,3-4,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol?
(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol has a molecular weight of 255.28 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 125499086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).