2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid

C16H12BrN5O3 — CID 59619756

IUPAC2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)cc1-n1c(=O)[nH]c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C16H12BrN5O3/c1-8-13(6-21(20-8)7-14(23)24)22-15-10-4-9(17)2-3-11(10)18-5-12(15)19-16(22)25/h2-6H,7H2,1H3,(H,19,25)(H,23,24)
InChIKeyHIWGFMSZNIXIHF-UHFFFAOYSA-N
MW402.21 g/mol
LogP2.22
Rot. Bonds3

About 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid

2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid (PubChem CID 59619756) has the molecular formula C16H12BrN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid
PubChem CID59619756
Molecular FormulaC16H12BrN5O3
Molecular Weight402.21 g/mol
Exact Mass401.01
IUPAC Name2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)cc1-n1c(=O)[nH]c2cnc3ccc(Br)cc3c21
InChIInChI=1S/C16H12BrN5O3/c1-8-13(6-21(20-8)7-14(23)24)22-15-10-4-9(17)2-3-11(10)18-5-12(15)19-16(22)25/h2-6H,7H2,1H3,(H,19,25)(H,23,24)
InChIKeyHIWGFMSZNIXIHF-UHFFFAOYSA-N
XLogP2.22
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid (CID 59619756) is 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)cc1-n1c(=O)[nH]c2cnc3ccc(Br)cc3c21.
What is the InChIKey of 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid?
The InChIKey is HIWGFMSZNIXIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O3/c1-8-13(6-21(20-8)7-14(23)24)22-15-10-4-9(17)2-3-11(10)18-5-12(15)19-16(22)25/h2-6H,7H2,1H3,(H,19,25)(H,23,24).
What are the key properties of 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid?
2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid has a molecular weight of 402.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-bromo-2-oxo-3H-imidazo[4,5-c]quinolin-1-yl)-3-methylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 59619756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).