tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate

C22H26BrN5O2 — CID 67539970

IUPACtert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cnc2cccc(Br)c2n1
InChIInChI=1S/C22H26BrN5O2/c1-14-16(19-12-24-18-7-5-6-17(23)20(18)25-19)13-28(26-14)15-8-10-27(11-9-15)21(29)30-22(2,3)4/h5-7,12-13,15H,8-11H2,1-4H3
InChIKeyBECNSLRWEWVGOD-UHFFFAOYSA-N
MW472.39 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67539970) has the molecular formula C22H26BrN5O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67539970
Molecular FormulaC22H26BrN5O2
Molecular Weight472.39 g/mol
Exact Mass471.13
IUPAC Nametert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cnc2cccc(Br)c2n1
InChIInChI=1S/C22H26BrN5O2/c1-14-16(19-12-24-18-7-5-6-17(23)20(18)25-19)13-28(26-14)15-8-10-27(11-9-15)21(29)30-22(2,3)4/h5-7,12-13,15H,8-11H2,1-4H3
InChIKeyBECNSLRWEWVGOD-UHFFFAOYSA-N
XLogP5.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 67539970) is tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cnc2cccc(Br)c2n1.
What is the InChIKey of tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BECNSLRWEWVGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O2/c1-14-16(19-12-24-18-7-5-6-17(23)20(18)25-19)13-28(26-14)15-8-10-27(11-9-15)21(29)30-22(2,3)4/h5-7,12-13,15H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 472.39 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(8-bromoquinoxalin-2-yl)-3-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67539970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).