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

C15H18N4O4 — CID 119256210

IUPAC3-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)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H18N4O4/c1-9-10(13(21)19-11(17-9)3-5-16-19)7-12(20)18-6-4-15(2,8-18)14(22)23/h3,5,16H,4,6-8H2,1-2H3,(H,22,23)
InChIKeySQRGDCVVOJDOSP-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.20
Rot. Bonds3

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

3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256210) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119256210
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name3-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)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C15H18N4O4/c1-9-10(13(21)19-11(17-9)3-5-16-19)7-12(20)18-6-4-15(2,8-18)14(22)23/h3,5,16H,4,6-8H2,1-2H3,(H,22,23)
InChIKeySQRGDCVVOJDOSP-UHFFFAOYSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119256210) is 3-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 3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-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)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SQRGDCVVOJDOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-9-10(13(21)19-11(17-9)3-5-16-19)7-12(20)18-6-4-15(2,8-18)14(22)23/h3,5,16H,4,6-8H2,1-2H3,(H,22,23).
What are the key properties of 3-methyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-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 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-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 119256210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).