4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid

C12H18N4O4S — CID 82902696

IUPAC4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESCCCc1nn(C)c(N2CCSCC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4S/c1-3-4-8-10(16(19)20)11(14(2)13-8)15-5-6-21-7-9(15)12(17)18/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyRZEDDACGKCTJLI-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.29
Rot. Bonds5

About 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid

4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid (PubChem CID 82902696) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid
PubChem CID82902696
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESCCCc1nn(C)c(N2CCSCC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4S/c1-3-4-8-10(16(19)20)11(14(2)13-8)15-5-6-21-7-9(15)12(17)18/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyRZEDDACGKCTJLI-UHFFFAOYSA-N
XLogP1.29
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid (CID 82902696) is 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid is CCCc1nn(C)c(N2CCSCC2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is RZEDDACGKCTJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-3-4-8-10(16(19)20)11(14(2)13-8)15-5-6-21-7-9(15)12(17)18/h9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid?
4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82902696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).