4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol

C11H18N4O3 — CID 86679984

IUPAC4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(C)(O)CC1
InChIInChI=1S/C11H18N4O3/c1-11(16)4-3-6-14(7-5-11)10-9(15(17)18)8-12-13(10)2/h8,16H,3-7H2,1-2H3
InChIKeyBOKJCOBOWKKWDD-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.07
Rot. Bonds2

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

4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol (PubChem CID 86679984) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
PubChem CID86679984
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1N1CCCC(C)(O)CC1
InChIInChI=1S/C11H18N4O3/c1-11(16)4-3-6-14(7-5-11)10-9(15(17)18)8-12-13(10)2/h8,16H,3-7H2,1-2H3
InChIKeyBOKJCOBOWKKWDD-UHFFFAOYSA-N
XLogP1.07
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
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

(6R)-6-methyl-1-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepan-6-ol
CID 125499086
1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407331
2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
CID 174732709
4-methyl-1-(6-methyl-5-nitro-2-pyridinyl)azepan-4-ol
CID 107407455
1-(4,5-dichloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407571
1-(6-amino-5-nitro-2-pyridinyl)-4-methylazepan-4-ol
CID 107407553
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
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
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
4-methyl-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol
CID 107407344

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol (CID 86679984) is 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol is Cn1ncc([N+](=O)[O-])c1N1CCCC(C)(O)CC1.
What is the InChIKey of 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
The InChIKey is BOKJCOBOWKKWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(16)4-3-6-14(7-5-11)10-9(15(17)18)8-12-13(10)2/h8,16H,3-7H2,1-2H3.
What are the key properties of 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol?
4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol has a molecular weight of 254.29 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-ol is sourced from PubChem (CID 86679984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).