tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate

C24H31BrN4O6 — CID 164537588

IUPACtert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1c(N)c(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccc(Br)cc1OC
InChIInChI=1S/C24H31BrN4O6/c1-6-34-22(31)20-18(26)19(27-29(20)16-8-7-15(25)13-17(16)33-5)21(30)14-9-11-28(12-10-14)23(32)35-24(2,3)4/h7-8,13-14H,6,9-12,26H2,1-5H3
InChIKeyUIRQWQJGMJBXAH-UHFFFAOYSA-N
MW551.44 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate (PubChem CID 164537588) has the molecular formula C24H31BrN4O6 and a molecular weight of 551.44 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate
PubChem CID164537588
Molecular FormulaC24H31BrN4O6
Molecular Weight551.44 g/mol
Exact Mass550.14
IUPAC Nametert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1c(N)c(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccc(Br)cc1OC
InChIInChI=1S/C24H31BrN4O6/c1-6-34-22(31)20-18(26)19(27-29(20)16-8-7-15(25)13-17(16)33-5)21(30)14-9-11-28(12-10-14)23(32)35-24(2,3)4/h7-8,13-14H,6,9-12,26H2,1-5H3
InChIKeyUIRQWQJGMJBXAH-UHFFFAOYSA-N
XLogP4.23
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-bromo-2-methoxyphenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid;ethyl 2-(4-bromo-2-methoxyphenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylate
CID 175751970
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 3-[[2-(4-bromo-2-methoxyphenoxy)acetyl]amino]pyrrolidine-1-carboxylate
CID 139348375
1-(4-bromo-2-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-oxopyridazine-3-carboxylic acid
CID 71111303
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate (CID 164537588) is tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate is CCOC(=O)c1c(N)c(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)nn1-c1ccc(Br)cc1OC.
What is the InChIKey of tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate?
The InChIKey is UIRQWQJGMJBXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O6/c1-6-34-22(31)20-18(26)19(27-29(20)16-8-7-15(25)13-17(16)33-5)21(30)14-9-11-28(12-10-14)23(32)35-24(2,3)4/h7-8,13-14H,6,9-12,26H2,1-5H3.
What are the key properties of tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate has a molecular weight of 551.44 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-1-(4-bromo-2-methoxyphenyl)-5-ethoxycarbonylpyrazole-3-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 164537588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).