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

C12H17N3O5 — CID 121483933

IUPAC(6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCOC(=O)C(C)(O)c1cnn2c1CN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C12H17N3O5/c1-7-5-15-9(6-14(7)11(17)18)8(4-13-15)12(2,19)10(16)20-3/h4,7,19H,5-6H2,1-3H3,(H,17,18)/t7-,12?/m0/s1
InChIKeyBJWUCBSKXJCSJF-KAJCPDDVSA-N
MW283.28 g/mol
LogP0.15
Rot. Bonds2

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

(6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 121483933) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
PubChem CID121483933
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
SMILESCOC(=O)C(C)(O)c1cnn2c1CN(C(=O)O)[C@@H](C)C2
InChIInChI=1S/C12H17N3O5/c1-7-5-15-9(6-14(7)11(17)18)8(4-13-15)12(2,19)10(16)20-3/h4,7,19H,5-6H2,1-3H3,(H,17,18)/t7-,12?/m0/s1
InChIKeyBJWUCBSKXJCSJF-KAJCPDDVSA-N
XLogP0.15
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483852
(6S)-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 121484618
(6S)-3-[4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 146192944
tert-butyl (6S)-6-methyl-3-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134182614
tert-butyl (6S)-3-[(4S)-4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 135378949
tert-butyl 6-methyl-3-(4-methyl-2,5-dioxopiperazin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 145121306
(6S)-2-tert-butyl-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 122458902
tert-butyl (6S)-6-methyl-3-(4-methylsulfanyl-2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 131749255
tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420056
tert-butyl (6S)-3-[4-(hydroxymethyl)-4-methyl-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483890
tert-butyl (6S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 134182611

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The IUPAC name of (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 121483933) is (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.
What is the SMILES notation for (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The canonical SMILES for (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is COC(=O)C(C)(O)c1cnn2c1CN(C(=O)O)[C@@H](C)C2.
What is the InChIKey of (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
The InChIKey is BJWUCBSKXJCSJF-KAJCPDDVSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7-5-15-9(6-14(7)11(17)18)8(4-13-15)12(2,19)10(16)20-3/h4,7,19H,5-6H2,1-3H3,(H,17,18)/t7-,12?/m0/s1.
What are the key properties of (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?
(6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 283.28 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(2-hydroxy-1-methoxy-1-oxopropan-2-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 121483933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).