4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine

C9H14N4O3 — CID 2807338

IUPAC4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine
SMILESCc1nn(C)c(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-7-8(13(14)15)9(11(2)10-7)12-3-5-16-6-4-12/h3-6H2,1-2H3
InChIKeyYHHWJTILXUVBAU-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.47
Rot. Bonds2

About 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine

4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine (PubChem CID 2807338) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine.

Molecular Properties

Compound Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine
PubChem CID2807338
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine
SMILESCc1nn(C)c(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O3/c1-7-8(13(14)15)9(11(2)10-7)12-3-5-16-6-4-12/h3-6H2,1-2H3
InChIKeyYHHWJTILXUVBAU-UHFFFAOYSA-N
XLogP0.47
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.47
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 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine?
The IUPAC name of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine (CID 2807338) is 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine.
What is the SMILES notation for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine?
The canonical SMILES for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine is Cc1nn(C)c(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine?
The InChIKey is YHHWJTILXUVBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-7-8(13(14)15)9(11(2)10-7)12-3-5-16-6-4-12/h3-6H2,1-2H3.
What are the key properties of 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine?
4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine has a molecular weight of 226.24 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-4-nitropyrazol-5-yl)morpholine is sourced from PubChem (CID 2807338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).