tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C22H26FN5O2 — CID 56682267

IUPACtert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n2nc(-c3cccc(F)c3)cc2n1
InChIInChI=1S/C22H26FN5O2/c1-15-12-20(26-8-10-27(11-9-26)21(29)30-22(2,3)4)28-19(24-15)14-18(25-28)16-6-5-7-17(23)13-16/h5-7,12-14H,8-11H2,1-4H3
InChIKeyQFHPQUIMFLXPQV-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 56682267) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
PubChem CID56682267
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Nametert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n2nc(-c3cccc(F)c3)cc2n1
InChIInChI=1S/C22H26FN5O2/c1-15-12-20(26-8-10-27(11-9-26)21(29)30-22(2,3)4)28-19(24-15)14-18(25-28)16-6-5-7-17(23)13-16/h5-7,12-14H,8-11H2,1-4H3
InChIKeyQFHPQUIMFLXPQV-UHFFFAOYSA-N
XLogP3.90
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.90
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-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 56682267) is tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n2nc(-c3cccc(F)c3)cc2n1.
What is the InChIKey of tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
The InChIKey is QFHPQUIMFLXPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-15-12-20(26-8-10-27(11-9-26)21(29)30-22(2,3)4)28-19(24-15)14-18(25-28)16-6-5-7-17(23)13-16/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 56682267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).