(6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C13H18N4O6 — CID 121484483

IUPAC(6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCOC(=O)C(CC[N+](=O)[O-])c1cnn2c1CN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C13H18N4O6/c1-8-6-16-11(7-15(8)13(19)20)10(5-14-16)9(12(18)23-2)3-4-17(21)22/h5,8-9H,3-4,6-7H2,1-2H3,(H,19,20)/t8-,9?/m0/s1
InChIKeyXYWPHYKUTSINDD-IENPIDJESA-N
MW326.31 g/mol
LogP0.69
Rot. Bonds5

About (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

(6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 121484483) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID121484483
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Name(6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCOC(=O)C(CC[N+](=O)[O-])c1cnn2c1CN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C13H18N4O6/c1-8-6-16-11(7-15(8)13(19)20)10(5-14-16)9(12(18)23-2)3-4-17(21)22/h5,8-9H,3-4,6-7H2,1-2H3,(H,19,20)/t8-,9?/m0/s1
InChIKeyXYWPHYKUTSINDD-IENPIDJESA-N
XLogP0.69
TPSA127.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.69
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'}

Analyze (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 121484483) is (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is COC(=O)C(CC[N+](=O)[O-])c1cnn2c1CN(C(=O)O)[C@@H](C)C2.
What is the InChIKey of (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is XYWPHYKUTSINDD-IENPIDJESA-N. The full InChI is InChI=1S/C13H18N4O6/c1-8-6-16-11(7-15(8)13(19)20)10(5-14-16)9(12(18)23-2)3-4-17(21)22/h5,8-9H,3-4,6-7H2,1-2H3,(H,19,20)/t8-,9?/m0/s1.
What are the key properties of (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
(6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(1-methoxy-4-nitro-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 121484483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).