2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol

C13H22N4O3 — CID 66013598

IUPAC2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCC1CCCCC1O
InChIInChI=1S/C13H22N4O3/c1-3-16-13(12(17(19)20)9(2)15-16)14-8-10-6-4-5-7-11(10)18/h10-11,14,18H,3-8H2,1-2H3
InChIKeyBJLOIJCRPHDSMT-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.08
Rot. Bonds5

About 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol

2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 66013598) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
PubChem CID66013598
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
SMILESCCn1nc(C)c([N+](=O)[O-])c1NCC1CCCCC1O
InChIInChI=1S/C13H22N4O3/c1-3-16-13(12(17(19)20)9(2)15-16)14-8-10-6-4-5-7-11(10)18/h10-11,14,18H,3-8H2,1-2H3
InChIKeyBJLOIJCRPHDSMT-UHFFFAOYSA-N
XLogP2.08
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
1-ethyl-3-methyl-4-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazol-5-amine
CID 66011033
N-[2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]ethyl]acetamide
CID 66012195
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclobutan-1-ol
CID 66011060
1-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)cyclopentane-1,2-diamine
CID 66012434
4-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 66013550
3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029272
N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 99836739
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
1-ethyl-3-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66010827
N-[[1-(dimethylamino)cyclobutyl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 105418962

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol (CID 66013598) is 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol is CCn1nc(C)c([N+](=O)[O-])c1NCC1CCCCC1O.
What is the InChIKey of 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is BJLOIJCRPHDSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-3-16-13(12(17(19)20)9(2)15-16)14-8-10-6-4-5-7-11(10)18/h10-11,14,18H,3-8H2,1-2H3.
What are the key properties of 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol?
2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 66013598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).