methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

C18H17N3O3 — CID 118996573

IUPACmethyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n(-c2cccc(Nc3ccccc3)c2)[nH]1
InChIInChI=1S/C18H17N3O3/c1-24-18(23)12-15-11-17(22)21(20-15)16-9-5-8-14(10-16)19-13-6-3-2-4-7-13/h2-11,19-20H,12H2,1H3
InChIKeyBBCREYGWCHGSDD-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.62
Rot. Bonds5

About methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 118996573) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID118996573
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namemethyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n(-c2cccc(Nc3ccccc3)c2)[nH]1
InChIInChI=1S/C18H17N3O3/c1-24-18(23)12-15-11-17(22)21(20-15)16-9-5-8-14(10-16)19-13-6-3-2-4-7-13/h2-11,19-20H,12H2,1H3
InChIKeyBBCREYGWCHGSDD-UHFFFAOYSA-N
XLogP2.62
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 118996573) is methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1cc(=O)n(-c2cccc(Nc3ccccc3)c2)[nH]1.
What is the InChIKey of methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is BBCREYGWCHGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-18(23)12-15-11-17(22)21(20-15)16-9-5-8-14(10-16)19-13-6-3-2-4-7-13/h2-11,19-20H,12H2,1H3.
What are the key properties of methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 323.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-anilinophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 118996573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).