N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine

C12H22N4O3 — CID 66027077

IUPACN-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1OCCNC(C)C
InChIInChI=1S/C12H22N4O3/c1-5-7-15-12(19-8-6-13-9(2)3)11(16(17)18)10(4)14-15/h9,13H,5-8H2,1-4H3
InChIKeyALWQOSRCZVOVDO-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.89
Rot. Bonds8

About N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine

N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine (PubChem CID 66027077) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine
PubChem CID66027077
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC NameN-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1OCCNC(C)C
InChIInChI=1S/C12H22N4O3/c1-5-7-15-12(19-8-6-13-9(2)3)11(16(17)18)10(4)14-15/h9,13H,5-8H2,1-4H3
InChIKeyALWQOSRCZVOVDO-UHFFFAOYSA-N
XLogP1.89
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine?
The IUPAC name of N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine (CID 66027077) is N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine.
What is the SMILES notation for N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine?
The canonical SMILES for N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine is CCCn1nc(C)c([N+](=O)[O-])c1OCCNC(C)C.
What is the InChIKey of N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine?
The InChIKey is ALWQOSRCZVOVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-5-7-15-12(19-8-6-13-9(2)3)11(16(17)18)10(4)14-15/h9,13H,5-8H2,1-4H3.
What are the key properties of N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine?
N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine has a molecular weight of 270.33 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyethyl]propan-2-amine is sourced from PubChem (CID 66027077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).