3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine

C15H26N4O2 — CID 66029272

IUPAC3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-10(2)18-15(14(19(20)21)12(4)17-18)16-9-13-8-6-5-7-11(13)3/h10-11,13,16H,5-9H2,1-4H3
InChIKeyAXIKHEFYVBRXHI-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.92
Rot. Bonds5

About 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine

3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine (PubChem CID 66029272) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
PubChem CID66029272
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine
SMILESCc1nn(C(C)C)c(NCC2CCCCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-10(2)18-15(14(19(20)21)12(4)17-18)16-9-13-8-6-5-7-11(13)3/h10-11,13,16H,5-9H2,1-4H3
InChIKeyAXIKHEFYVBRXHI-UHFFFAOYSA-N
XLogP3.92
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.92
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

2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
3-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 106129397
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
CID 66028676
N-(2-ethylcyclohexyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029462
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
3-methyl-4-nitro-1-propan-2-yl-N-(pyrrolidin-3-ylmethyl)pyrazol-5-amine
CID 80564001
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
1-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66029481
3-methyl-4-nitro-1-propan-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66028892
N-(2,3-dimethylcyclopentyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028515
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
CID 114961739

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine?
The IUPAC name of 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine (CID 66029272) is 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine is Cc1nn(C(C)C)c(NCC2CCCCC2C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine?
The InChIKey is AXIKHEFYVBRXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-10(2)18-15(14(19(20)21)12(4)17-18)16-9-13-8-6-5-7-11(13)3/h10-11,13,16H,5-9H2,1-4H3.
What are the key properties of 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine?
3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine has a molecular weight of 294.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-methylcyclohexyl)methyl]-4-nitro-1-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 66029272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).