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

C17H20N4O4 — CID 120978938

IUPAC(3R,4R)-4-cyclopropyl-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(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20N4O4/c1-9-11(16(23)21-14(19-9)4-5-18-21)6-15(22)20-7-12(10-2-3-10)13(8-20)17(24)25/h4-5,10,12-13,18H,2-3,6-8H2,1H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyADYCZFVAMWVMGL-OLZOCXBDSA-N
MW344.37 g/mol
LogP0.44
Rot. Bonds4

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

(3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978938) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978938
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name(3R,4R)-4-cyclopropyl-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(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20N4O4/c1-9-11(16(23)21-14(19-9)4-5-18-21)6-15(22)20-7-12(10-2-3-10)13(8-20)17(24)25/h4-5,10,12-13,18H,2-3,6-8H2,1H3,(H,24,25)/t12-,13+/m1/s1
InChIKeyADYCZFVAMWVMGL-OLZOCXBDSA-N
XLogP0.44
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120978938) is (3R,4R)-4-cyclopropyl-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 (3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-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(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ADYCZFVAMWVMGL-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-9-11(16(23)21-14(19-9)4-5-18-21)6-15(22)20-7-12(10-2-3-10)13(8-20)17(24)25/h4-5,10,12-13,18H,2-3,6-8H2,1H3,(H,24,25)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).