2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid

C15H10N4O4 — CID 171713982

IUPAC2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid
SMILESN#Cc1c[nH]n2c(=O)cc(-c3ccc(OCC(=O)O)cc3)nc12
InChIInChI=1S/C15H10N4O4/c16-6-10-7-17-19-13(20)5-12(18-15(10)19)9-1-3-11(4-2-9)23-8-14(21)22/h1-5,7,17H,8H2,(H,21,22)
InChIKeyGZODMLXPRNAUSW-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.02
Rot. Bonds4

About 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid

2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid (PubChem CID 171713982) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid
PubChem CID171713982
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Name2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid
SMILESN#Cc1c[nH]n2c(=O)cc(-c3ccc(OCC(=O)O)cc3)nc12
InChIInChI=1S/C15H10N4O4/c16-6-10-7-17-19-13(20)5-12(18-15(10)19)9-1-3-11(4-2-9)23-8-14(21)22/h1-5,7,17H,8H2,(H,21,22)
InChIKeyGZODMLXPRNAUSW-UHFFFAOYSA-N
XLogP1.02
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid (CID 171713982) is 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid is N#Cc1c[nH]n2c(=O)cc(-c3ccc(OCC(=O)O)cc3)nc12.
What is the InChIKey of 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid?
The InChIKey is GZODMLXPRNAUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4/c16-6-10-7-17-19-13(20)5-12(18-15(10)19)9-1-3-11(4-2-9)23-8-14(21)22/h1-5,7,17H,8H2,(H,21,22).
What are the key properties of 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid?
2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid has a molecular weight of 310.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetic acid is sourced from PubChem (CID 171713982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).