tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate

C19H24BrFN4O4 — CID 175572295

IUPACtert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(F)c(Br)c3cn[nH]c23)C(CCO)C1
InChIInChI=1S/C19H24BrFN4O4/c1-19(2,3)29-18(28)24-5-6-25(11(10-24)4-7-26)17(27)12-8-14(21)15(20)13-9-22-23-16(12)13/h8-9,11,26H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyJQFJSIIKIDNHDD-UHFFFAOYSA-N
MW471.33 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 175572295) has the molecular formula C19H24BrFN4O4 and a molecular weight of 471.33 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID175572295
Molecular FormulaC19H24BrFN4O4
Molecular Weight471.33 g/mol
Exact Mass470.10
IUPAC Nametert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(F)c(Br)c3cn[nH]c23)C(CCO)C1
InChIInChI=1S/C19H24BrFN4O4/c1-19(2,3)29-18(28)24-5-6-25(11(10-24)4-7-26)17(27)12-8-14(21)15(20)13-9-22-23-16(12)13/h8-9,11,26H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyJQFJSIIKIDNHDD-UHFFFAOYSA-N
XLogP2.91
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-4-(4-bromo-5-chloro-2-fluoro-3-sulfanylbenzoyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 163391707
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 4-(2-fluoro-5-hydroxy-4-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171906086
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 4-(3-bromo-2-chloro-5-fluorobenzoyl)-3-methylpiperazine-1-carboxylate
CID 171921528
tert-butyl (3R)-4-(4-bromo-5-chloro-6-fluoro-2-methylindazole-7-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684485
tert-butyl (3R)-4-(7-bromo-6-chloro-5-fluoro-3-methylbenzimidazole-4-carbonyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 155684221
tert-butyl 4-(7-fluoro-1H-indazol-5-yl)piperazine-1-carboxylate
CID 168902473
tert-butyl 3-(2-hydroxyethyl)-4-methylsulfanylpiperazine-1-carboxylate
CID 144760428
tert-butyl (2R)-4-(4-bromo-2-chloro-5-fluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 176730218
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate (CID 175572295) is tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(F)c(Br)c3cn[nH]c23)C(CCO)C1.
What is the InChIKey of tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is JQFJSIIKIDNHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN4O4/c1-19(2,3)29-18(28)24-5-6-25(11(10-24)4-7-26)17(27)12-8-14(21)15(20)13-9-22-23-16(12)13/h8-9,11,26H,4-7,10H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate?
tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 471.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-5-fluoro-1H-indazole-7-carbonyl)-3-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175572295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).