1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine

C13H22N4O2 — CID 65087906

IUPAC1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine
SMILESCc1nn(C2CCCC(C)(C)CC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-9-11(17(18)19)12(14)16(15-9)10-5-4-7-13(2,3)8-6-10/h10H,4-8,14H2,1-3H3
InChIKeyINNORAQQHDAKFN-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.21
Rot. Bonds2

About 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine

1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine (PubChem CID 65087906) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine
PubChem CID65087906
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine
SMILESCc1nn(C2CCCC(C)(C)CC2)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-9-11(17(18)19)12(14)16(15-9)10-5-4-7-13(2,3)8-6-10/h10H,4-8,14H2,1-3H3
InChIKeyINNORAQQHDAKFN-UHFFFAOYSA-N
XLogP3.21
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.21
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'}

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Related Compounds

3-methyl-4-nitro-1-(thietan-3-yl)pyrazol-5-amine
CID 127017354
4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one
CID 71470180
1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 23024289
4-bromo-1-cyclobutyl-3-methylpyrazol-5-amine
CID 81251870
trans-(1S,2S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)cyclohexan-1-ol
CID 102732374
5-amino-1-(4,4-difluorocyclohexyl)-3-methylpyrazole-4-carboxylic acid
CID 135371214
1,3-dimethyl-4-nitro-N-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
CID 103967180
3-methyl-4-nitro-1-(oxan-4-ylmethyl)pyrazol-5-amine
CID 62386722
N-[1-(aminomethyl)cyclopentyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012242
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-methylcyclohexane-1-carboxylic acid
CID 83209373
trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
CID 93453939
1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)cyclopropan-1-amine
CID 105475005

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine (CID 65087906) is 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine is Cc1nn(C2CCCC(C)(C)CC2)c(N)c1[N+](=O)[O-].
What is the InChIKey of 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine?
The InChIKey is INNORAQQHDAKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9-11(17(18)19)12(14)16(15-9)10-5-4-7-13(2,3)8-6-10/h10H,4-8,14H2,1-3H3.
What are the key properties of 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine?
1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine has a molecular weight of 266.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcycloheptyl)-3-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 65087906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).