N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide

C24H25FN4O2 — CID 56595162

IUPACN-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1c2nn(-c3ccc(F)cc3)c(=O)c-2c(C)c2ccccc21
InChIInChI=1S/C24H25FN4O2/c1-4-5-14-27(3)21(30)15-28-20-9-7-6-8-19(20)16(2)22-23(28)26-29(24(22)31)18-12-10-17(25)11-13-18/h6-13H,4-5,14-15H2,1-3H3
InChIKeyXMSNXDPXGVQOSR-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.00
Rot. Bonds6

About N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide

N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide (PubChem CID 56595162) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide
PubChem CID56595162
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC NameN-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1c2nn(-c3ccc(F)cc3)c(=O)c-2c(C)c2ccccc21
InChIInChI=1S/C24H25FN4O2/c1-4-5-14-27(3)21(30)15-28-20-9-7-6-8-19(20)16(2)22-23(28)26-29(24(22)31)18-12-10-17(25)11-13-18/h6-13H,4-5,14-15H2,1-3H3
InChIKeyXMSNXDPXGVQOSR-UHFFFAOYSA-N
XLogP4.00
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide (CID 56595162) is N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide is CCCCN(C)C(=O)Cn1c2nn(-c3ccc(F)cc3)c(=O)c-2c(C)c2ccccc21.
What is the InChIKey of N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide?
The InChIKey is XMSNXDPXGVQOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-4-5-14-27(3)21(30)15-28-20-9-7-6-8-19(20)16(2)22-23(28)26-29(24(22)31)18-12-10-17(25)11-13-18/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide?
N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide has a molecular weight of 420.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(4-fluorophenyl)-4-methyl-3-oxopyrazolo[3,4-b]quinolin-9-yl]-N-methylacetamide is sourced from PubChem (CID 56595162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).