tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C27H28FN5O2 — CID 56669007

IUPACtert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIInChI=1S/C27H28FN5O2/c1-27(2,3)35-26(34)32-15-13-31(14-16-32)25-18-22(19-7-5-4-6-8-19)29-24-17-23(30-33(24)25)20-9-11-21(28)12-10-20/h4-12,17-18H,13-16H2,1-3H3
InChIKeyLVNGDVCHDOHINB-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 56669007) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID56669007
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Nametert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1
InChIInChI=1S/C27H28FN5O2/c1-27(2,3)35-26(34)32-15-13-31(14-16-32)25-18-22(19-7-5-4-6-8-19)29-24-17-23(30-33(24)25)20-9-11-21(28)12-10-20/h4-12,17-18H,13-16H2,1-3H3
InChIKeyLVNGDVCHDOHINB-UHFFFAOYSA-N
XLogP5.26
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 56669007) is tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4ccc(F)cc4)nn23)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is LVNGDVCHDOHINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-27(2,3)35-26(34)32-15-13-31(14-16-32)25-18-22(19-7-5-4-6-8-19)29-24-17-23(30-33(24)25)20-9-11-21(28)12-10-20/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 56669007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).