1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine

C12H21N5O3 — CID 2809620

IUPAC1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-10-11(17(18)19)12(15(2)14-10)13-4-3-5-16-6-8-20-9-7-16/h13H,3-9H2,1-2H3
InChIKeyUZWQLPGLCXYHCE-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.77
Rot. Bonds6

About 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine

1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine (PubChem CID 2809620) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine
PubChem CID2809620
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-10-11(17(18)19)12(15(2)14-10)13-4-3-5-16-6-8-20-9-7-16/h13H,3-9H2,1-2H3
InChIKeyUZWQLPGLCXYHCE-UHFFFAOYSA-N
XLogP0.77
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine (CID 2809620) is 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine is Cc1nn(C)c(NCCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine?
The InChIKey is UZWQLPGLCXYHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-10-11(17(18)19)12(15(2)14-10)13-4-3-5-16-6-8-20-9-7-16/h13H,3-9H2,1-2H3.
What are the key properties of 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine?
1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine has a molecular weight of 283.33 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 2809620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).