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

C27H25N3O3 — CID 2447752

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C27H25N3O3/c1-19-17-20(2)30(29-19)24-15-13-23(14-16-24)27(32)33-18-25(31)28-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,26H,18H2,1-2H3,(H,28,31)
InChIKeyHQQVFHDAJIZVCF-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.55
Rot. Bonds7

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

[2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2447752) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2447752
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C27H25N3O3/c1-19-17-20(2)30(29-19)24-15-13-23(14-16-24)27(32)33-18-25(31)28-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,26H,18H2,1-2H3,(H,28,31)
InChIKeyHQQVFHDAJIZVCF-UHFFFAOYSA-N
XLogP4.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2447752) is [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is HQQVFHDAJIZVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-17-20(2)30(29-19)24-15-13-23(14-16-24)27(32)33-18-25(31)28-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,26H,18H2,1-2H3,(H,28,31).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 439.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2447752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).