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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Related Compounds

1-[2-(3-hydroxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540675
1-[2-[4-[(E)-4-ethyliminobut-2-en-2-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;molecular hydrogen
CID 143853580
1-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540906
tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158542724
2,2-dimethyl-1-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)propan-1-one
CID 143854115
2,2-dimethyl-1-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59540774
1-(2-amino-5H-pyrrolo[2,3-b]pyrazin-7-yl)-2,2-dimethylpropan-1-one
CID 67371590
2,2-dimethyl-1-[2-[3-(piperidin-1-ylmethyl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 158117176
1-[2-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540904
N-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]benzenesulfonamide
CID 59540529
1-[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540663
1-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 59540881

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).