trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine

C11H19N5O2 — CID 93453939

IUPACtrans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
SMILESCc1nn(C)c(N[C@@H]2CCCC[C@H]2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-7-10(16(17)18)11(15(2)14-7)13-9-6-4-3-5-8(9)12/h8-9,13H,3-6,12H2,1-2H3/t8-,9-/m1/s1
InChIKeyCWDYQVWEEKQPBV-RKDXNWHRSA-N
MW253.31 g/mol
LogP1.32
Rot. Bonds3

About trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine (PubChem CID 93453939) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
PubChem CID93453939
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Nametrans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
SMILESCc1nn(C)c(N[C@@H]2CCCC[C@H]2N)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-7-10(16(17)18)11(15(2)14-7)13-9-6-4-3-5-8(9)12/h8-9,13H,3-6,12H2,1-2H3/t8-,9-/m1/s1
InChIKeyCWDYQVWEEKQPBV-RKDXNWHRSA-N
XLogP1.32
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.32
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

1-N-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)cyclopentane-1,2-diamine
CID 66012434
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)cycloheptane-1,2-diamine
CID 66017704
N-[2-(4-fluorophenyl)cyclopentyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133353681
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
N-(2-ethylcyclohexyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029462
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209373
1,3-dimethyl-4-nitro-N-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
CID 103967180
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 119609983
N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 122147206
N-[2-(aminomethyl)cyclohexyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119609982

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine (CID 93453939) is trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine is Cc1nn(C)c(N[C@@H]2CCCC[C@H]2N)c1[N+](=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine?
The InChIKey is CWDYQVWEEKQPBV-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-7-10(16(17)18)11(15(2)14-7)13-9-6-4-3-5-8(9)12/h8-9,13H,3-6,12H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine has a molecular weight of 253.31 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 93453939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).