tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate

C25H28N6O2 — CID 67517259

IUPACtert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n2)C1
InChIInChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)30-13-4-5-18(16-30)21-10-14-31(29-21)19-6-7-22-20(15-19)23(28-27-22)17-8-11-26-12-9-17/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,27,28)
InChIKeyXTDIUMSNOIWUFY-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.93
Rot. Bonds3

About tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 67517259) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID67517259
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Nametert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n2)C1
InChIInChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)30-13-4-5-18(16-30)21-10-14-31(29-21)19-6-7-22-20(15-19)23(28-27-22)17-8-11-26-12-9-17/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,27,28)
InChIKeyXTDIUMSNOIWUFY-UHFFFAOYSA-N
XLogP4.93
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate (CID 67517259) is tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)n2)C1.
What is the InChIKey of tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is XTDIUMSNOIWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-25(2,3)33-24(32)30-13-4-5-18(16-30)21-10-14-31(29-21)19-6-7-22-20(15-19)23(28-27-22)17-8-11-26-12-9-17/h6-12,14-15,18H,4-5,13,16H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-pyridin-4-yl-1H-indazol-5-yl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67517259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).