8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

C38H31Br2F6N11O5 — CID 162149272

IUPAC8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(Br)cc3OC(F)(F)F)nc1-2.Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(Br)cc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C20H17BrF3N5O3.C18H14BrF3N6O2/c1-3-31-18(30)16-12-6-4-10-9-25-19(27-15(10)17(12)29(2)28-16)26-13-7-5-11(21)8-14(13)32-20(22,23)24;1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-5-3-9(19)6-12(11)30-18(20,21)22/h5,7-9H,3-4,6H2,1-2H3,(H,25,26,27);3,5-7H,2,4H2,1H3,(H2,23,29)(H,24,25,26)
InChIKeyZKZAGTNKDYGRJY-UHFFFAOYSA-N
MW995.53 g/mol
LogP8.04
Rot. Bonds9

About 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate

8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 162149272) has the molecular formula C38H31Br2F6N11O5 and a molecular weight of 995.53 g/mol. Its IUPAC name is 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Name8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID162149272
Molecular FormulaC38H31Br2F6N11O5
Molecular Weight995.53 g/mol
Exact Mass993.08
IUPAC Name8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(Br)cc3OC(F)(F)F)nc1-2.Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(Br)cc3OC(F)(F)F)ncc1CC2
InChIInChI=1S/C20H17BrF3N5O3.C18H14BrF3N6O2/c1-3-31-18(30)16-12-6-4-10-9-25-19(27-15(10)17(12)29(2)28-16)26-13-7-5-11(21)8-14(13)32-20(22,23)24;1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-5-3-9(19)6-12(11)30-18(20,21)22/h5,7-9H,3-4,6H2,1-2H3,(H,25,26,27);3,5-7H,2,4H2,1H3,(H2,23,29)(H,24,25,26)
InChIKeyZKZAGTNKDYGRJY-UHFFFAOYSA-N
XLogP8.04
TPSA199.11 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.53
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate (CID 162149272) is 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(Br)cc3OC(F)(F)F)nc1-2.Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(Br)cc3OC(F)(F)F)ncc1CC2.
What is the InChIKey of 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is ZKZAGTNKDYGRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N5O3.C18H14BrF3N6O2/c1-3-31-18(30)16-12-6-4-10-9-25-19(27-15(10)17(12)29(2)28-16)26-13-7-5-11(21)8-14(13)32-20(22,23)24;1-28-15-10(14(27-28)16(23)29)4-2-8-7-24-17(26-13(8)15)25-11-5-3-9(19)6-12(11)30-18(20,21)22/h5,7-9H,3-4,6H2,1-2H3,(H,25,26,27);3,5-7H,2,4H2,1H3,(H2,23,29)(H,24,25,26).
What are the key properties of 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate?
8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 995.53 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide;ethyl 8-[4-bromo-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 162149272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).