[1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine

C12H21N5O2 — CID 115313260

IUPAC[1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine
SMILESCCCc1nn(C)c(N2CCCC2CN)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-3-5-10-11(17(18)19)12(15(2)14-10)16-7-4-6-9(16)8-13/h9H,3-8,13H2,1-2H3
InChIKeyVYSRUNPUZXUXNL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.21
Rot. Bonds5

About [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine

[1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine (PubChem CID 115313260) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine
PubChem CID115313260
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name[1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine
SMILESCCCc1nn(C)c(N2CCCC2CN)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-3-5-10-11(17(18)19)12(15(2)14-10)16-7-4-6-9(16)8-13/h9H,3-8,13H2,1-2H3
InChIKeyVYSRUNPUZXUXNL-UHFFFAOYSA-N
XLogP1.21
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.21
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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Frequently Asked Questions

What is the IUPAC name of [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine?
The IUPAC name of [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine (CID 115313260) is [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine?
The canonical SMILES for [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine is CCCc1nn(C)c(N2CCCC2CN)c1[N+](=O)[O-].
What is the InChIKey of [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine?
The InChIKey is VYSRUNPUZXUXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-5-10-11(17(18)19)12(15(2)14-10)16-7-4-6-9(16)8-13/h9H,3-8,13H2,1-2H3.
What are the key properties of [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine?
[1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine has a molecular weight of 267.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 115313260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).