tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate

C24H26ClN5O3 — CID 155194785

IUPACtert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1
InChIInChI=1S/C24H26ClN5O3/c1-24(2,3)33-23(32)29-11-9-14(10-12-29)30-13-19(21(25)28-30)26-17-7-8-18-20-15(17)5-4-6-16(20)22(31)27-18/h4-8,13-14,26H,9-12H2,1-3H3,(H,27,31)
InChIKeyPXZALRCYTHEGPL-UHFFFAOYSA-N
MW467.96 g/mol
LogP5.57
Rot. Bonds3

About tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155194785) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID155194785
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Nametert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1
InChIInChI=1S/C24H26ClN5O3/c1-24(2,3)33-23(32)29-11-9-14(10-12-29)30-13-19(21(25)28-30)26-17-7-8-18-20-15(17)5-4-6-16(20)22(31)27-18/h4-8,13-14,26H,9-12H2,1-3H3,(H,27,31)
InChIKeyPXZALRCYTHEGPL-UHFFFAOYSA-N
XLogP5.57
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 155194785) is tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ccc4c5c(cccc35)C(=O)N4)c(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PXZALRCYTHEGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-24(2,3)33-23(32)29-11-9-14(10-12-29)30-13-19(21(25)28-30)26-17-7-8-18-20-15(17)5-4-6-16(20)22(31)27-18/h4-8,13-14,26H,9-12H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 467.96 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155194785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).