tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

C23H29N3O3 — CID 172877641

IUPACtert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)C(=O)CCC4)cn2)CC1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)25-11-9-19(10-12-25)26-15-18(14-24-26)17-8-7-16-5-4-6-21(27)20(16)13-17/h7-8,13-15,19H,4-6,9-12H2,1-3H3
InChIKeyQLOUICNFAJDFHR-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.64
Rot. Bonds2

About tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 172877641) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID172877641
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Nametert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)C(=O)CCC4)cn2)CC1
InChIInChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)25-11-9-19(10-12-25)26-15-18(14-24-26)17-8-7-16-5-4-6-21(27)20(16)13-17/h7-8,13-15,19H,4-6,9-12H2,1-3H3
InChIKeyQLOUICNFAJDFHR-UHFFFAOYSA-N
XLogP4.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
tert-butyl 4-(4-imidazo[1,2-a]pyridin-6-ylpyrazol-1-yl)piperidine-1-carboxylate
CID 67442823
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58532272
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
tert-butyl 4-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 171115707
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 172877641) is tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc4c(c3)C(=O)CCC4)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QLOUICNFAJDFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-23(2,3)29-22(28)25-11-9-19(10-12-25)26-15-18(14-24-26)17-8-7-16-5-4-6-21(27)20(16)13-17/h7-8,13-15,19H,4-6,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172877641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).