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

C13H20N4O4 — CID 121483885

IUPAC(6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCOC(=O)C(CCN)c1cnn2c1CN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C13H20N4O4/c1-8-6-17-11(7-16(8)13(19)20)10(5-15-17)9(3-4-14)12(18)21-2/h5,8-9H,3-4,6-7,14H2,1-2H3,(H,19,20)/t8-,9?/m0/s1
InChIKeyRFLSGFRLBCTIBL-IENPIDJESA-N
MW296.33 g/mol
LogP0.37
Rot. Bonds4

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

(6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 121483885) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID121483885
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCOC(=O)C(CCN)c1cnn2c1CN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C13H20N4O4/c1-8-6-17-11(7-16(8)13(19)20)10(5-15-17)9(3-4-14)12(18)21-2/h5,8-9H,3-4,6-7,14H2,1-2H3,(H,19,20)/t8-,9?/m0/s1
InChIKeyRFLSGFRLBCTIBL-IENPIDJESA-N
XLogP0.37
TPSA110.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 121483885) is (6S)-3-(4-amino-1-methoxy-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-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is COC(=O)C(CCN)c1cnn2c1CN(C(=O)O)[C@@H](C)C2.
What is the InChIKey of (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is RFLSGFRLBCTIBL-IENPIDJESA-N. The full InChI is InChI=1S/C13H20N4O4/c1-8-6-17-11(7-16(8)13(19)20)10(5-15-17)9(3-4-14)12(18)21-2/h5,8-9H,3-4,6-7,14H2,1-2H3,(H,19,20)/t8-,9?/m0/s1.
What are the key properties of (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
(6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-amino-1-methoxy-1-oxobutan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 121483885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).