1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine

C13H23N5O2 — CID 66019157

IUPAC1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
SMILESCC(C)c1nn(C)c(NC2CCCN(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(17(4)15-11)14-10-6-5-7-16(3)8-10/h9-10,14H,5-8H2,1-4H3
InChIKeyAIFAJFFWXDNIGK-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.96
Rot. Bonds4

About 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine

1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine (PubChem CID 66019157) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
PubChem CID66019157
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
SMILESCC(C)c1nn(C)c(NC2CCCN(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(17(4)15-11)14-10-6-5-7-16(3)8-10/h9-10,14H,5-8H2,1-4H3
InChIKeyAIFAJFFWXDNIGK-UHFFFAOYSA-N
XLogP1.96
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
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

N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine
CID 66017638
1-methyl-4-nitro-N-(oxan-4-yl)-3-propan-2-ylpyrazol-5-amine
CID 66019537
N-(3,5-dimethylcyclohexyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019563
1,3-dimethyl-5-[(1-methylpiperidin-3-yl)amino]pyrazole-4-carboxylic acid
CID 55242499
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
N-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-amine
CID 115300788
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine
CID 156697251
N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine
CID 66017059
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
CID 115507795
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine?
The IUPAC name of 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine (CID 66019157) is 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine.
What is the SMILES notation for 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine?
The canonical SMILES for 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine is CC(C)c1nn(C)c(NC2CCCN(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine?
The InChIKey is AIFAJFFWXDNIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)11-12(18(19)20)13(17(4)15-11)14-10-6-5-7-16(3)8-10/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine?
1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine has a molecular weight of 281.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 66019157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).