1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone

C19H14Cl2N2O4 — CID 2439958

IUPAC1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1
InChIInChI=1S/C19H14Cl2N2O4/c1-11-6-13(20)3-5-17(11)27-10-18(25)23-9-12(8-22-23)19(26)15-7-14(21)2-4-16(15)24/h2-9,24H,10H2,1H3
InChIKeyXSPPHUABMMXWPJ-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.15
Rot. Bonds5

About 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone

1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone (PubChem CID 2439958) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
PubChem CID2439958
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1
InChIInChI=1S/C19H14Cl2N2O4/c1-11-6-13(20)3-5-17(11)27-10-18(25)23-9-12(8-22-23)19(26)15-7-14(21)2-4-16(15)24/h2-9,24H,10H2,1H3
InChIKeyXSPPHUABMMXWPJ-UHFFFAOYSA-N
XLogP4.15
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone (CID 2439958) is 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone is Cc1cc(Cl)ccc1OCC(=O)n1cc(C(=O)c2cc(Cl)ccc2O)cn1.
What is the InChIKey of 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
The InChIKey is XSPPHUABMMXWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c1-11-6-13(20)3-5-17(11)27-10-18(25)23-9-12(8-22-23)19(26)15-7-14(21)2-4-16(15)24/h2-9,24H,10H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone?
1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone has a molecular weight of 405.24 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone is sourced from PubChem (CID 2439958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).