3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol

C21H20FN3O — CID 155151882

IUPAC3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol
SMILESCc1c(CC(C)C)c(-c2ccc(O)cc2F)nc2ccc3[nH]ncc3c12
InChIInChI=1S/C21H20FN3O/c1-11(2)8-15-12(3)20-16-10-23-25-18(16)6-7-19(20)24-21(15)14-5-4-13(26)9-17(14)22/h4-7,9-11,26H,8H2,1-3H3,(H,23,25)
InChIKeyIGHAQBOQUYVJJP-UHFFFAOYSA-N
MW349.41 g/mol
LogP5.13
Rot. Bonds3

About 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol

3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol (PubChem CID 155151882) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol
PubChem CID155151882
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol
SMILESCc1c(CC(C)C)c(-c2ccc(O)cc2F)nc2ccc3[nH]ncc3c12
InChIInChI=1S/C21H20FN3O/c1-11(2)8-15-12(3)20-16-10-23-25-18(16)6-7-19(20)24-21(15)14-5-4-13(26)9-17(14)22/h4-7,9-11,26H,8H2,1-3H3,(H,23,25)
InChIKeyIGHAQBOQUYVJJP-UHFFFAOYSA-N
XLogP5.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.41
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol?
The IUPAC name of 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol (CID 155151882) is 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol?
The canonical SMILES for 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol is Cc1c(CC(C)C)c(-c2ccc(O)cc2F)nc2ccc3[nH]ncc3c12.
What is the InChIKey of 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol?
The InChIKey is IGHAQBOQUYVJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-11(2)8-15-12(3)20-16-10-23-25-18(16)6-7-19(20)24-21(15)14-5-4-13(26)9-17(14)22/h4-7,9-11,26H,8H2,1-3H3,(H,23,25).
What are the key properties of 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol?
3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol has a molecular weight of 349.41 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[9-methyl-8-(2-methylpropyl)-3H-pyrazolo[4,5-f]quinolin-7-yl]phenol is sourced from PubChem (CID 155151882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).