(1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone

C10H14N4O3S — CID 753176

IUPAC(1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESCc1c([N+](=O)[O-])c(C(=O)N2CCSCC2)nn1C
InChIInChI=1S/C10H14N4O3S/c1-7-9(14(16)17)8(11-12(7)2)10(15)13-3-5-18-6-4-13/h3-6H2,1-2H3
InChIKeyCFWYWIYRWYDSDS-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.83
Rot. Bonds2

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

(1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone (PubChem CID 753176) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone
PubChem CID753176
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name(1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESCc1c([N+](=O)[O-])c(C(=O)N2CCSCC2)nn1C
InChIInChI=1S/C10H14N4O3S/c1-7-9(14(16)17)8(11-12(7)2)10(15)13-3-5-18-6-4-13/h3-6H2,1-2H3
InChIKeyCFWYWIYRWYDSDS-UHFFFAOYSA-N
XLogP0.83
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.83
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 (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone (CID 753176) is (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone is Cc1c([N+](=O)[O-])c(C(=O)N2CCSCC2)nn1C.
What is the InChIKey of (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is CFWYWIYRWYDSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-7-9(14(16)17)8(11-12(7)2)10(15)13-3-5-18-6-4-13/h3-6H2,1-2H3.
What are the key properties of (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone?
(1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 270.31 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-4-nitropyrazol-3-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 753176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).