5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid

C15H10ClFN2O3 — CID 68688477

IUPAC5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn23)ccc1F
InChIInChI=1S/C15H10ClFN2O3/c16-9-5-13-14(20)18-6-10(19(13)7-9)3-8-1-2-12(17)11(4-8)15(21)22/h1-2,4-7H,3H2,(H,18,20)(H,21,22)
InChIKeyPZSKNTXKORUVLC-UHFFFAOYSA-N
MW320.71 g/mol
LogP2.71
Rot. Bonds3

About 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid

5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid (PubChem CID 68688477) has the molecular formula C15H10ClFN2O3 and a molecular weight of 320.71 g/mol. Its IUPAC name is 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
PubChem CID68688477
Molecular FormulaC15H10ClFN2O3
Molecular Weight320.71 g/mol
Exact Mass320.04
IUPAC Name5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn23)ccc1F
InChIInChI=1S/C15H10ClFN2O3/c16-9-5-13-14(20)18-6-10(19(13)7-9)3-8-1-2-12(17)11(4-8)15(21)22/h1-2,4-7H,3H2,(H,18,20)(H,21,22)
InChIKeyPZSKNTXKORUVLC-UHFFFAOYSA-N
XLogP2.71
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.71
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid (CID 68688477) is 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid is O=C(O)c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn23)ccc1F.
What is the InChIKey of 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is PZSKNTXKORUVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN2O3/c16-9-5-13-14(20)18-6-10(19(13)7-9)3-8-1-2-12(17)11(4-8)15(21)22/h1-2,4-7H,3H2,(H,18,20)(H,21,22).
What are the key properties of 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid?
5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 320.71 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 68688477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).