tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate

C24H28N4O3 — CID 23656964

IUPACtert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)[nH]n2)CC1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(29)28-15-13-27(14-16-28)22-17-21(25-26-22)18-9-11-20(12-10-18)30-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,25,26)
InChIKeyOBTIKAOBUGEQKB-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate (PubChem CID 23656964) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
PubChem CID23656964
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)[nH]n2)CC1
InChIInChI=1S/C24H28N4O3/c1-24(2,3)31-23(29)28-15-13-27(14-16-28)22-17-21(25-26-22)18-9-11-20(12-10-18)30-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,25,26)
InChIKeyOBTIKAOBUGEQKB-UHFFFAOYSA-N
XLogP4.93
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate (CID 23656964) is tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
The InChIKey is OBTIKAOBUGEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-24(2,3)31-23(29)28-15-13-27(14-16-28)22-17-21(25-26-22)18-9-11-20(12-10-18)30-19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-phenoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 23656964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).