tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate

C16H21Br2N5O2 — CID 174986679

IUPACtert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(Br)n2)CC1n1ccc(Br)n1
InChIInChI=1S/C16H21Br2N5O2/c1-16(2,3)25-15(24)21-7-4-11(22-8-5-12(17)19-22)10-14(21)23-9-6-13(18)20-23/h5-6,8-9,11,14H,4,7,10H2,1-3H3
InChIKeyHWCLJQSJEOFQQM-UHFFFAOYSA-N
MW475.19 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 174986679) has the molecular formula C16H21Br2N5O2 and a molecular weight of 475.19 g/mol. Its IUPAC name is tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate
PubChem CID174986679
Molecular FormulaC16H21Br2N5O2
Molecular Weight475.19 g/mol
Exact Mass473.01
IUPAC Nametert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(Br)n2)CC1n1ccc(Br)n1
InChIInChI=1S/C16H21Br2N5O2/c1-16(2,3)25-15(24)21-7-4-11(22-8-5-12(17)19-22)10-14(21)23-9-6-13(18)20-23/h5-6,8-9,11,14H,4,7,10H2,1-3H3
InChIKeyHWCLJQSJEOFQQM-UHFFFAOYSA-N
XLogP4.38
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.19
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 175877765
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tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
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CID 18653318
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
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CID 67158206
tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
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tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate (CID 174986679) is tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc(Br)n2)CC1n1ccc(Br)n1.
What is the InChIKey of tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is HWCLJQSJEOFQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N5O2/c1-16(2,3)25-15(24)21-7-4-11(22-8-5-12(17)19-22)10-14(21)23-9-6-13(18)20-23/h5-6,8-9,11,14H,4,7,10H2,1-3H3.
What are the key properties of tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 475.19 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-bis(3-bromopyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 174986679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).