2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine

C13H23N5O2 — CID 66027950

IUPAC2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine
SMILESCc1nn(C(C)C)c(N2CCNCC2(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)17-12(11(18(19)20)10(3)15-17)16-7-6-14-8-13(16,4)5/h9,14H,6-8H2,1-5H3
InChIKeyGIHNDZMDQGVUNT-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.87
Rot. Bonds3

About 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine

2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine (PubChem CID 66027950) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine
PubChem CID66027950
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine
SMILESCc1nn(C(C)C)c(N2CCNCC2(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-9(2)17-12(11(18(19)20)10(3)15-17)16-7-6-14-8-13(16,4)5/h9,14H,6-8H2,1-5H3
InChIKeyGIHNDZMDQGVUNT-UHFFFAOYSA-N
XLogP1.87
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.87
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

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-2,2-dimethylpiperazine
CID 66015236
4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
3-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidine-3-carboxylic acid
CID 66029443
2,2-dimethyl-1-(4-nitrophenyl)piperazine
CID 65463015
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanol
CID 66027192
2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66029689
N-(azetidin-3-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66188441
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510
[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
CID 66029118
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
6-(2,2-dimethylpiperazin-1-yl)-5-nitroquinoline
CID 65463022
[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 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine?
The IUPAC name of 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine (CID 66027950) is 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine.
What is the SMILES notation for 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine?
The canonical SMILES for 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine is Cc1nn(C(C)C)c(N2CCNCC2(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine?
The InChIKey is GIHNDZMDQGVUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)17-12(11(18(19)20)10(3)15-17)16-7-6-14-8-13(16,4)5/h9,14H,6-8H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine?
2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine has a molecular weight of 281.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperazine is sourced from PubChem (CID 66027950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).