4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid

C18H17N3O3 — CID 59541073

IUPAC4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C18H17N3O3/c1-18(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-4-6-11(7-5-10)17(23)24/h4-9H,1-3H3,(H,19,20)(H,23,24)
InChIKeyIAKVOSYHVQCONI-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.55
Rot. Bonds3

About 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid

4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid (PubChem CID 59541073) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid
PubChem CID59541073
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(C(=O)O)cc3)nc12
InChIInChI=1S/C18H17N3O3/c1-18(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-4-6-11(7-5-10)17(23)24/h4-9H,1-3H3,(H,19,20)(H,23,24)
InChIKeyIAKVOSYHVQCONI-UHFFFAOYSA-N
XLogP3.55
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid (CID 59541073) is 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(C(=O)O)cc3)nc12.
What is the InChIKey of 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid?
The InChIKey is IAKVOSYHVQCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18(2,3)15(22)12-8-19-16-14(12)21-13(9-20-16)10-4-6-11(7-5-10)17(23)24/h4-9H,1-3H3,(H,19,20)(H,23,24).
What are the key properties of 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid?
4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 59541073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).