[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate

C20H27N3O3 — CID 55367090

IUPAC[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H27N3O3/c1-15(2)12-22(13-16(3)4)19(24)14-26-20(25)17-6-8-18(9-7-17)23-11-5-10-21-23/h5-11,15-16H,12-14H2,1-4H3
InChIKeyLLPHHQFFOSIPCZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.17
Rot. Bonds8

About [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate

[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate (PubChem CID 55367090) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
PubChem CID55367090
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
SMILESCC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H27N3O3/c1-15(2)12-22(13-16(3)4)19(24)14-26-20(25)17-6-8-18(9-7-17)23-11-5-10-21-23/h5-11,15-16H,12-14H2,1-4H3
InChIKeyLLPHHQFFOSIPCZ-UHFFFAOYSA-N
XLogP3.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The IUPAC name of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate (CID 55367090) is [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate.
What is the SMILES notation for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The canonical SMILES for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate is CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
The InChIKey is LLPHHQFFOSIPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15(2)12-22(13-16(3)4)19(24)14-26-20(25)17-6-8-18(9-7-17)23-11-5-10-21-23/h5-11,15-16H,12-14H2,1-4H3.
What are the key properties of [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate?
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate has a molecular weight of 357.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 55367090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).