(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid

C15H14N6O4 — CID 136644269

About (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid

(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 136644269) has the molecular formula C15H14N6O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 136644269
• Molecular Formula: C15H14N6O4
• Molecular Weight: 342.32 g/mol
• Exact Mass: 342.11
• IUPAC Name: (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid
• SMILES: O=C(O)N1CC[C@@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1
• InChI: InChI=1S/C15H14N6O4/c22-13-11-1-3-16-6-12(11)18-14(19-13)25-10-5-17-21(8-10)9-2-4-20(7-9)15(23)24/h1,3,5-6,8-9H,2,4,7H2,(H,23,24)(H,18,19,22)/t9-/m1/s1
• InChIKey: XHJOXYYOWOBZGD-SECBINFHSA-N
• XLogP: 1.23
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.32
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid (CID 136644269) is (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](n2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)C1.

What is the InChIKey of (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is XHJOXYYOWOBZGD-SECBINFHSA-N. The full InChI is InChI=1S/C15H14N6O4/c22-13-11-1-3-16-6-12(11)18-14(19-13)25-10-5-17-21(8-10)9-2-4-20(7-9)15(23)24/h1,3,5-6,8-9H,2,4,7H2,(H,23,24)(H,18,19,22)/t9-/m1/s1.

What are the key properties of (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid?

(3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 342.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)oxy]pyrazol-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 136644269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).