tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate

C22H20FN5O2 — CID 23541208

IUPACtert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1)c1cc(-c2ccccc2F)nc2ccnn12
InChIInChI=1S/C22H20FN5O2/c1-22(2,3)30-21(29)27(15-8-11-24-12-9-15)20-14-18(16-6-4-5-7-17(16)23)26-19-10-13-25-28(19)20/h4-14H,1-3H3
InChIKeyZTCUHYIWIMUWES-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate

tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate (PubChem CID 23541208) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
PubChem CID23541208
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Nametert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1)c1cc(-c2ccccc2F)nc2ccnn12
InChIInChI=1S/C22H20FN5O2/c1-22(2,3)30-21(29)27(15-8-11-24-12-9-15)20-14-18(16-6-4-5-7-17(16)23)26-19-10-13-25-28(19)20/h4-14H,1-3H3
InChIKeyZTCUHYIWIMUWES-UHFFFAOYSA-N
XLogP5.00
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate (CID 23541208) is tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1ccncc1)c1cc(-c2ccccc2F)nc2ccnn12.
What is the InChIKey of tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
The InChIKey is ZTCUHYIWIMUWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-22(2,3)30-21(29)27(15-8-11-24-12-9-15)20-14-18(16-6-4-5-7-17(16)23)26-19-10-13-25-28(19)20/h4-14H,1-3H3.
What are the key properties of tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate has a molecular weight of 405.43 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 23541208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).