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

C28H42N4O2 — CID 155521275

IUPACtert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)nn2C2CCCCC2)cc1
InChIInChI=1S/C28H42N4O2/c1-21(2)22-11-13-23(14-12-22)26-19-24(29-32(26)25-9-7-6-8-10-25)20-30-15-17-31(18-16-30)27(33)34-28(3,4)5/h11-14,19,21,25H,6-10,15-18,20H2,1-5H3
InChIKeyVIRYSBCIMSQRDX-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.23
Rot. Bonds5

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

tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 155521275) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID155521275
Molecular FormulaC28H42N4O2
Molecular Weight466.67 g/mol
Exact Mass466.33
IUPAC Nametert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)c1ccc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)nn2C2CCCCC2)cc1
InChIInChI=1S/C28H42N4O2/c1-21(2)22-11-13-23(14-12-22)26-19-24(29-32(26)25-9-7-6-8-10-25)20-30-15-17-31(18-16-30)27(33)34-28(3,4)5/h11-14,19,21,25H,6-10,15-18,20H2,1-5H3
InChIKeyVIRYSBCIMSQRDX-UHFFFAOYSA-N
XLogP6.23
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.23
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-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate (CID 155521275) is tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-cyclohexyl-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)nn2C2CCCCC2)cc1.
What is the InChIKey of tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is VIRYSBCIMSQRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-21(2)22-11-13-23(14-12-22)26-19-24(29-32(26)25-9-7-6-8-10-25)20-30-15-17-31(18-16-30)27(33)34-28(3,4)5/h11-14,19,21,25H,6-10,15-18,20H2,1-5H3.
What are the key properties of tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 466.67 g/mol, XLogP of 6.23, 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-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 155521275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).