(5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone

C8H10N4O3S — CID 135444809

IUPAC(5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])[nH]n1)N1CCSCC1
InChIInChI=1S/C8H10N4O3S/c13-8(11-1-3-16-4-2-11)6-5-7(10-9-6)12(14)15/h5H,1-4H2,(H,9,10)
InChIKeyQLJFSMVZZJAJOY-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.51
Rot. Bonds2

About (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone

(5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone (PubChem CID 135444809) has the molecular formula C8H10N4O3S and a molecular weight of 242.26 g/mol. Its IUPAC name is (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name(5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone
PubChem CID135444809
Molecular FormulaC8H10N4O3S
Molecular Weight242.26 g/mol
Exact Mass242.05
IUPAC Name(5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])[nH]n1)N1CCSCC1
InChIInChI=1S/C8H10N4O3S/c13-8(11-1-3-16-4-2-11)6-5-7(10-9-6)12(14)15/h5H,1-4H2,(H,9,10)
InChIKeyQLJFSMVZZJAJOY-UHFFFAOYSA-N
XLogP0.51
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-butyl-3-nitro-1H-pyrazole-5-carboxamide
CID 135478930
N-cyclohexyl-3-nitro-1H-pyrazole-5-carboxamide
CID 135497973
4-Bromo-3-nitropyrazol-5-yl 1,4-thiazaperhydroin-4-yl ketone
CID 135414031
Morpholino(3-nitro-1H-pyrazol-5-yl)methanone
CID 135531789
(3-nitro-1H-pyrazol-5-yl)(pyrrolidin-1-yl)methanone
CID 135636146
N,N-dimethyl-3-nitro-1H-pyrazole-5-carboxamide
CID 135636147
N-(2-aminoethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135646602
N-cyclopentyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135803017
N-cyclopropyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135803048
N-methyl-5-nitro-1h-pyrazole-3-carboxamide
CID 135803275
N-cyclobutyl-5-nitro-1H-pyrazole-3-carboxamide
CID 136344756
N-Methoxy-N-methyl-3-nitro-1H-pyrazole-5-carboxamide
CID 136352997

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The IUPAC name of (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone (CID 135444809) is (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone.
What is the SMILES notation for (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The canonical SMILES for (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone is O=C(c1cc([N+](=O)[O-])[nH]n1)N1CCSCC1.
What is the InChIKey of (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
The InChIKey is QLJFSMVZZJAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3S/c13-8(11-1-3-16-4-2-11)6-5-7(10-9-6)12(14)15/h5H,1-4H2,(H,9,10).
What are the key properties of (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone?
(5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone has a molecular weight of 242.26 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1H-pyrazol-3-yl)-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 135444809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).