2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid

C17H12BrN5O2 — CID 5328284

IUPAC2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C17H12BrN5O2/c18-11-2-1-3-12(5-11)22-17-13-4-10-7-21-23(8-16(24)25)15(10)6-14(13)19-9-20-17/h1-7,9H,8H2,(H,24,25)(H,19,20,22)
InChIKeyCFJDWNWGKOBXBC-UHFFFAOYSA-N
MW398.22 g/mol
LogP3.57
Rot. Bonds4

About 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid

2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid (PubChem CID 5328284) has the molecular formula C17H12BrN5O2 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid
PubChem CID5328284
Molecular FormulaC17H12BrN5O2
Molecular Weight398.22 g/mol
Exact Mass397.02
IUPAC Name2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid
SMILESO=C(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C17H12BrN5O2/c18-11-2-1-3-12(5-11)22-17-13-4-10-7-21-23(8-16(24)25)15(10)6-14(13)19-9-20-17/h1-7,9H,8H2,(H,24,25)(H,19,20,22)
InChIKeyCFJDWNWGKOBXBC-UHFFFAOYSA-N
XLogP3.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid?
The IUPAC name of 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid (CID 5328284) is 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid?
The canonical SMILES for 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid is O=C(O)Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21.
What is the InChIKey of 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid?
The InChIKey is CFJDWNWGKOBXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O2/c18-11-2-1-3-12(5-11)22-17-13-4-10-7-21-23(8-16(24)25)15(10)6-14(13)19-9-20-17/h1-7,9H,8H2,(H,24,25)(H,19,20,22).
What are the key properties of 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid?
2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid has a molecular weight of 398.22 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromoanilino)pyrazolo[4,3-g]quinazolin-1-yl]acetic acid is sourced from PubChem (CID 5328284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).