[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C21H20ClN3O3 — CID 2116977

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C21H20ClN3O3/c1-14-11-15(2)25(24-14)19-9-5-17(6-10-19)21(27)28-13-20(26)23-12-16-3-7-18(22)8-4-16/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyKEQZNQZPLONGOV-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.62
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2116977) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2116977
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C21H20ClN3O3/c1-14-11-15(2)25(24-14)19-9-5-17(6-10-19)21(27)28-13-20(26)23-12-16-3-7-18(22)8-4-16/h3-11H,12-13H2,1-2H3,(H,23,26)
InChIKeyKEQZNQZPLONGOV-UHFFFAOYSA-N
XLogP3.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2116977) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is KEQZNQZPLONGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-14-11-15(2)25(24-14)19-9-5-17(6-10-19)21(27)28-13-20(26)23-12-16-3-7-18(22)8-4-16/h3-11H,12-13H2,1-2H3,(H,23,26).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 397.86 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2116977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).