tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H25FN4O2 — CID 46950357

IUPACtert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccnc3cc(-c4cccc(F)c4)nn23)C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)26-11-5-7-16(14-26)19-9-10-24-20-13-18(25-27(19)20)15-6-4-8-17(23)12-15/h4,6,8-10,12-13,16H,5,7,11,14H2,1-3H3
InChIKeyZTTSVMMVIDUBMN-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 46950357) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID46950357
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nametert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2ccnc3cc(-c4cccc(F)c4)nn23)C1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)26-11-5-7-16(14-26)19-9-10-24-20-13-18(25-27(19)20)15-6-4-8-17(23)12-15/h4,6,8-10,12-13,16H,5,7,11,14H2,1-3H3
InChIKeyZTTSVMMVIDUBMN-UHFFFAOYSA-N
XLogP4.65
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 46950357) is tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2ccnc3cc(-c4cccc(F)c4)nn23)C1.
What is the InChIKey of tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is ZTTSVMMVIDUBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)26-11-5-7-16(14-26)19-9-10-24-20-13-18(25-27(19)20)15-6-4-8-17(23)12-15/h4,6,8-10,12-13,16H,5,7,11,14H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46950357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).