(3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid

C15H18N4O4 — CID 120952479

IUPAC(3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H18N4O4/c1-8-6-18(7-11(8)15(22)23)13(20)5-10-9(2)17-12-3-4-16-19(12)14(10)21/h3-4,8,11,16H,5-7H2,1-2H3,(H,22,23)/t8-,11-/m1/s1
InChIKeyCXSDEWPYQHNENE-LDYMZIIASA-N
MW318.33 g/mol
LogP0.05
Rot. Bonds3

About (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952479) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120952479
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc2cc[nH]n2c(=O)c1CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C15H18N4O4/c1-8-6-18(7-11(8)15(22)23)13(20)5-10-9(2)17-12-3-4-16-19(12)14(10)21/h3-4,8,11,16H,5-7H2,1-2H3,(H,22,23)/t8-,11-/m1/s1
InChIKeyCXSDEWPYQHNENE-LDYMZIIASA-N
XLogP0.05
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120952479) is (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid is Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CXSDEWPYQHNENE-LDYMZIIASA-N. The full InChI is InChI=1S/C15H18N4O4/c1-8-6-18(7-11(8)15(22)23)13(20)5-10-9(2)17-12-3-4-16-19(12)14(10)21/h3-4,8,11,16H,5-7H2,1-2H3,(H,22,23)/t8-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).