3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid

C18H11F3N4O3 — CID 172525517

IUPAC3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid
SMILESCn1cc2c(n1)c(=O)n(-c1cccc(C(=O)O)c1)c1nc(C(F)(F)F)ccc21
InChIInChI=1S/C18H11F3N4O3/c1-24-8-12-11-5-6-13(18(19,20)21)22-15(11)25(16(26)14(12)23-24)10-4-2-3-9(7-10)17(27)28/h2-8H,1H3,(H,27,28)
InChIKeySHNNCSRIPGOPGO-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.99
Rot. Bonds2

About 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid

3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid (PubChem CID 172525517) has the molecular formula C18H11F3N4O3 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid
PubChem CID172525517
Molecular FormulaC18H11F3N4O3
Molecular Weight388.31 g/mol
Exact Mass388.08
IUPAC Name3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid
SMILESCn1cc2c(n1)c(=O)n(-c1cccc(C(=O)O)c1)c1nc(C(F)(F)F)ccc21
InChIInChI=1S/C18H11F3N4O3/c1-24-8-12-11-5-6-13(18(19,20)21)22-15(11)25(16(26)14(12)23-24)10-4-2-3-9(7-10)17(27)28/h2-8H,1H3,(H,27,28)
InChIKeySHNNCSRIPGOPGO-UHFFFAOYSA-N
XLogP2.99
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid?
The IUPAC name of 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid (CID 172525517) is 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid?
The canonical SMILES for 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid is Cn1cc2c(n1)c(=O)n(-c1cccc(C(=O)O)c1)c1nc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid?
The InChIKey is SHNNCSRIPGOPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O3/c1-24-8-12-11-5-6-13(18(19,20)21)22-15(11)25(16(26)14(12)23-24)10-4-2-3-9(7-10)17(27)28/h2-8H,1H3,(H,27,28).
What are the key properties of 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid?
3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid has a molecular weight of 388.31 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-oxo-7-(trifluoromethyl)pyrazolo[3,4-c][1,8]naphthyridin-5-yl]benzoic acid is sourced from PubChem (CID 172525517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).