(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone

C13H20N4O4 — CID 917541

IUPAC(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCOCC1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)11-9(17(19)20)10(15(4)14-11)12(18)16-5-7-21-8-6-16/h5-8H2,1-4H3
InChIKeyNTSMNHZOGHYKCZ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.10
Rot. Bonds2

About (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone

(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone (PubChem CID 917541) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone
PubChem CID917541
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone
SMILESCn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCOCC1
InChIInChI=1S/C13H20N4O4/c1-13(2,3)11-9(17(19)20)10(15(4)14-11)12(18)16-5-7-21-8-6-16/h5-8H2,1-4H3
InChIKeyNTSMNHZOGHYKCZ-UHFFFAOYSA-N
XLogP1.10
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
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 (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone?
The IUPAC name of (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone (CID 917541) is (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone is Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)N1CCOCC1.
What is the InChIKey of (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone?
The InChIKey is NTSMNHZOGHYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2,3)11-9(17(19)20)10(15(4)14-11)12(18)16-5-7-21-8-6-16/h5-8H2,1-4H3.
What are the key properties of (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone?
(3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone has a molecular weight of 296.33 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methyl-4-nitropyrazol-5-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 917541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).