tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate

C28H24FN5O2 — CID 23541207

IUPACtert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1)c1cc(-c2ccccc2F)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C28H24FN5O2/c1-28(2,3)36-27(35)33(20-13-15-30-16-14-20)25-17-24(21-11-7-8-12-23(21)29)32-26-22(18-31-34(25)26)19-9-5-4-6-10-19/h4-18H,1-3H3
InChIKeyIFNDXFRUMSPJSC-UHFFFAOYSA-N
MW481.53 g/mol
LogP6.67
Rot. Bonds4

About tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate

tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate (PubChem CID 23541207) has the molecular formula C28H24FN5O2 and a molecular weight of 481.53 g/mol. Its IUPAC name is tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
PubChem CID23541207
Molecular FormulaC28H24FN5O2
Molecular Weight481.53 g/mol
Exact Mass481.19
IUPAC Nametert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1)c1cc(-c2ccccc2F)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C28H24FN5O2/c1-28(2,3)36-27(35)33(20-13-15-30-16-14-20)25-17-24(21-11-7-8-12-23(21)29)32-26-22(18-31-34(25)26)19-9-5-4-6-10-19/h4-18H,1-3H3
InChIKeyIFNDXFRUMSPJSC-UHFFFAOYSA-N
XLogP6.67
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 56.67
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)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate (CID 23541207) is tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1ccncc1)c1cc(-c2ccccc2F)nc2c(-c3ccccc3)cnn12.
What is the InChIKey of tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
The InChIKey is IFNDXFRUMSPJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O2/c1-28(2,3)36-27(35)33(20-13-15-30-16-14-20)25-17-24(21-11-7-8-12-23(21)29)32-26-22(18-31-34(25)26)19-9-5-4-6-10-19/h4-18H,1-3H3.
What are the key properties of tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate?
tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate has a molecular weight of 481.53 g/mol, XLogP of 6.67, 4 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)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate is sourced from PubChem (CID 23541207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).