tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate

C28H35FN4O2 — CID 155558308

IUPACtert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H35FN4O2/c1-20(2)21-6-8-22(9-7-21)26-18-24(30-33(26)25-12-10-23(29)11-13-25)19-31-14-16-32(17-15-31)27(34)35-28(3,4)5/h6-13,18,20H,14-17,19H2,1-5H3
InChIKeyVGBMPEINTJOSMW-UHFFFAOYSA-N
MW478.61 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 155558308) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID155558308
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC Nametert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H35FN4O2/c1-20(2)21-6-8-22(9-7-21)26-18-24(30-33(26)25-12-10-23(29)11-13-25)19-31-14-16-32(17-15-31)27(34)35-28(3,4)5/h6-13,18,20H,14-17,19H2,1-5H3
InChIKeyVGBMPEINTJOSMW-UHFFFAOYSA-N
XLogP5.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate (CID 155558308) is tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate is CC(C)c1ccc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VGBMPEINTJOSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c1-20(2)21-6-8-22(9-7-21)26-18-24(30-33(26)25-12-10-23(29)11-13-25)19-31-14-16-32(17-15-31)27(34)35-28(3,4)5/h6-13,18,20H,14-17,19H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 478.61 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155558308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).