ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C20H17BrF3N5O2 — CID 68931834

IUPACethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3cc(Br)cc(C(F)(F)F)c3)nc1-2
InChIInChI=1S/C20H17BrF3N5O2/c1-3-31-18(30)16-14-5-4-10-9-25-19(27-15(10)17(14)29(2)28-16)26-13-7-11(20(22,23)24)6-12(21)8-13/h6-9H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyPXGFKUIQRCTNDX-UHFFFAOYSA-N
MW496.29 g/mol
LogP4.68
Rot. Bonds4

About ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 68931834) has the molecular formula C20H17BrF3N5O2 and a molecular weight of 496.29 g/mol. Its IUPAC name is ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID68931834
Molecular FormulaC20H17BrF3N5O2
Molecular Weight496.29 g/mol
Exact Mass495.05
IUPAC Nameethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3cc(Br)cc(C(F)(F)F)c3)nc1-2
InChIInChI=1S/C20H17BrF3N5O2/c1-3-31-18(30)16-14-5-4-10-9-25-19(27-15(10)17(14)29(2)28-16)26-13-7-11(20(22,23)24)6-12(21)8-13/h6-9H,3-5H2,1-2H3,(H,25,26,27)
InChIKeyPXGFKUIQRCTNDX-UHFFFAOYSA-N
XLogP4.68
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 68931834) is ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3cc(Br)cc(C(F)(F)F)c3)nc1-2.
What is the InChIKey of ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is PXGFKUIQRCTNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N5O2/c1-3-31-18(30)16-14-5-4-10-9-25-19(27-15(10)17(14)29(2)28-16)26-13-7-11(20(22,23)24)6-12(21)8-13/h6-9H,3-5H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 496.29 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[3-bromo-5-(trifluoromethyl)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68931834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).