ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate

C19H16BrClN2O2 — CID 90451225

IUPACethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Br)cc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C19H16BrClN2O2/c1-2-25-19(24)12-23-18(14-4-3-5-16(21)10-14)11-17(22-23)13-6-8-15(20)9-7-13/h3-11H,2,12H2,1H3
InChIKeyRYVPKVRHSZRNQE-UHFFFAOYSA-N
MW419.71 g/mol
LogP5.20
Rot. Bonds5

About ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate

ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate (PubChem CID 90451225) has the molecular formula C19H16BrClN2O2 and a molecular weight of 419.71 g/mol. Its IUPAC name is ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate
PubChem CID90451225
Molecular FormulaC19H16BrClN2O2
Molecular Weight419.71 g/mol
Exact Mass418.01
IUPAC Nameethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2ccc(Br)cc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C19H16BrClN2O2/c1-2-25-19(24)12-23-18(14-4-3-5-16(21)10-14)11-17(22-23)13-6-8-15(20)9-7-13/h3-11H,2,12H2,1H3
InChIKeyRYVPKVRHSZRNQE-UHFFFAOYSA-N
XLogP5.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.71
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate (CID 90451225) is ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2ccc(Br)cc2)cc1-c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate?
The InChIKey is RYVPKVRHSZRNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O2/c1-2-25-19(24)12-23-18(14-4-3-5-16(21)10-14)11-17(22-23)13-6-8-15(20)9-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate?
ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate has a molecular weight of 419.71 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-bromophenyl)-5-(3-chlorophenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 90451225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).