tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate

C22H25N3O2 — CID 119138574

IUPACtert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNCc2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)27-21(26)18-11-9-16(10-12-18)13-23-14-19-15-24-25-20(19)17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3,(H,24,25)
InChIKeyDKAFOAVOSJGSLF-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.32
Rot. Bonds6

About tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate

tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate (PubChem CID 119138574) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate
PubChem CID119138574
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Nametert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CNCc2cn[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C22H25N3O2/c1-22(2,3)27-21(26)18-11-9-16(10-12-18)13-23-14-19-15-24-25-20(19)17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3,(H,24,25)
InChIKeyDKAFOAVOSJGSLF-UHFFFAOYSA-N
XLogP4.32
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate (CID 119138574) is tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CNCc2cn[nH]c2-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate?
The InChIKey is DKAFOAVOSJGSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-22(2,3)27-21(26)18-11-9-16(10-12-18)13-23-14-19-15-24-25-20(19)17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate?
tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate has a molecular weight of 363.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5-phenyl-1H-pyrazol-4-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 119138574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).