trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol

C11H17N3O3 — CID 102732374

IUPACtrans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
SMILESCc1nn([C@H]2CCCC[C@@H]2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-7-11(14(16)17)8(2)13(12-7)9-5-3-4-6-10(9)15/h9-10,15H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyUNURXHKZQZVIBT-UWVGGRQHSA-N
MW239.27 g/mol
LogP1.88
Rot. Bonds2

About trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol

trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol (PubChem CID 102732374) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
PubChem CID102732374
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nametrans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
SMILESCc1nn([C@H]2CCCC[C@@H]2O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-7-11(14(16)17)8(2)13(12-7)9-5-3-4-6-10(9)15/h9-10,15H,3-6H2,1-2H3/t9-,10-/m0/s1
InChIKeyUNURXHKZQZVIBT-UWVGGRQHSA-N
XLogP1.88
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-diethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 82702463
2-(5-amino-3,4-dimethylpyrazol-1-yl)cyclohexan-1-ol
CID 62712496
1-(2-hydroxycycloheptyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 62714101
2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66013598
trans-(1S,2S)-2-(3,5-dinitro-1,2,4-triazol-1-yl)cyclohexan-1-ol
CID 7206708
1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 23024289
4-chloro-N-[(1R,2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclopentyl]pyridine-2-carboxamide
CID 134963108
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 109400038
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one
CID 71470180

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol (CID 102732374) is trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol is Cc1nn([C@H]2CCCC[C@@H]2O)c(C)c1[N+](=O)[O-].
What is the InChIKey of trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol?
The InChIKey is UNURXHKZQZVIBT-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7-11(14(16)17)8(2)13(12-7)9-5-3-4-6-10(9)15/h9-10,15H,3-6H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol?
trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol has a molecular weight of 239.27 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol is sourced from PubChem (CID 102732374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).