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

C12H21N5O2 — CID 66018750

IUPAC3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine
SMILESCC1CN(c2c([N+](=O)[O-])c(C(C)C)nn2C)CCN1
InChIInChI=1S/C12H21N5O2/c1-8(2)10-11(17(18)19)12(15(4)14-10)16-6-5-13-9(3)7-16/h8-9,13H,5-7H2,1-4H3
InChIKeyCNXNSZIVJDUKAQ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.25
Rot. Bonds3

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

3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine (PubChem CID 66018750) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine.

Molecular Properties

Compound Name3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine
PubChem CID66018750
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine
SMILESCC1CN(c2c([N+](=O)[O-])c(C(C)C)nn2C)CCN1
InChIInChI=1S/C12H21N5O2/c1-8(2)10-11(17(18)19)12(15(4)14-10)16-6-5-13-9(3)7-16/h8-9,13H,5-7H2,1-4H3
InChIKeyCNXNSZIVJDUKAQ-UHFFFAOYSA-N
XLogP1.25
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.25
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-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-amine
CID 115300788
N-methyl-1-[1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrrolidin-3-yl]methanamine
CID 66017059
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 94450680
3-cyclopropyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azetidin-3-ol
CID 66018039
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
CID 66017843
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
N-(3,5-dimethylcyclohexyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019563
1-methyl-N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperidin-3-amine
CID 66019157
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
N-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)azepan-3-amine
CID 66017638

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine?
The IUPAC name of 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine (CID 66018750) is 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine.
What is the SMILES notation for 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine?
The canonical SMILES for 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine is CC1CN(c2c([N+](=O)[O-])c(C(C)C)nn2C)CCN1.
What is the InChIKey of 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine?
The InChIKey is CNXNSZIVJDUKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-8(2)10-11(17(18)19)12(15(4)14-10)16-6-5-13-9(3)7-16/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine?
3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine has a molecular weight of 267.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)piperazine is sourced from PubChem (CID 66018750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).