4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile

C19H11Cl2N3O4 — CID 3319388

IUPAC4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)n2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cn2)cc1
InChIInChI=1S/C19H11Cl2N3O4/c20-13-5-15(19(27)16(21)6-13)18(26)12-8-23-24(9-12)17(25)10-28-14-3-1-11(7-22)2-4-14/h1-6,8-9,27H,10H2
InChIKeyHIXZUYMAXBEFEC-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.72
Rot. Bonds5

About 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile

4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 3319388) has the molecular formula C19H11Cl2N3O4 and a molecular weight of 416.22 g/mol. Its IUPAC name is 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID3319388
Molecular FormulaC19H11Cl2N3O4
Molecular Weight416.22 g/mol
Exact Mass415.01
IUPAC Name4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)n2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cn2)cc1
InChIInChI=1S/C19H11Cl2N3O4/c20-13-5-15(19(27)16(21)6-13)18(26)12-8-23-24(9-12)17(25)10-28-14-3-1-11(7-22)2-4-14/h1-6,8-9,27H,10H2
InChIKeyHIXZUYMAXBEFEC-UHFFFAOYSA-N
XLogP3.72
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile (CID 3319388) is 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)n2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cn2)cc1.
What is the InChIKey of 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is HIXZUYMAXBEFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O4/c20-13-5-15(19(27)16(21)6-13)18(26)12-8-23-24(9-12)17(25)10-28-14-3-1-11(7-22)2-4-14/h1-6,8-9,27H,10H2.
What are the key properties of 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 416.22 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,5-dichloro-2-hydroxybenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 3319388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).