1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid

C18H13N5O5 — CID 157022869

About 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid

1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 157022869) has the molecular formula C18H13N5O5 and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
• PubChem CID: 157022869
• Molecular Formula: C18H13N5O5
• Molecular Weight: 379.33 g/mol
• Exact Mass: 379.09
• IUPAC Name: 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cccc(Cn2ccc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)c1
• InChI: InChI=1S/C18H13N5O5/c24-15-14-13(20-18(21-15)23-9-12(7-19-23)17(27)28)4-5-22(14)8-10-2-1-3-11(6-10)16(25)26/h1-7,9H,8H2,(H,25,26)(H,27,28)(H,20,21,24)
• InChIKey: YMZGWUKUTNWEJO-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 143.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.33
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid (CID 157022869) is 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cccc(Cn2ccc3nc(-n4cc(C(=O)O)cn4)[nH]c(=O)c32)c1.

What is the InChIKey of 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid?

The InChIKey is YMZGWUKUTNWEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O5/c24-15-14-13(20-18(21-15)23-9-12(7-19-23)17(27)28)4-5-22(14)8-10-2-1-3-11(6-10)16(25)26/h1-7,9H,8H2,(H,25,26)(H,27,28)(H,20,21,24).

What are the key properties of 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid?

1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 379.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3-carboxyphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 157022869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).