2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile

C20H15N3O4 — CID 2116210

IUPAC2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccccc3C#N)c2)c1
InChIInChI=1S/C20H15N3O4/c1-13-6-7-17(24)16(8-13)20(26)15-10-22-23(11-15)19(25)12-27-18-5-3-2-4-14(18)9-21/h2-8,10-11,24H,12H2,1H3
InChIKeyXSZQROXKEHVYJQ-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile

2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile (PubChem CID 2116210) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile
PubChem CID2116210
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile
SMILESCc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccccc3C#N)c2)c1
InChIInChI=1S/C20H15N3O4/c1-13-6-7-17(24)16(8-13)20(26)15-10-22-23(11-15)19(25)12-27-18-5-3-2-4-14(18)9-21/h2-8,10-11,24H,12H2,1H3
InChIKeyXSZQROXKEHVYJQ-UHFFFAOYSA-N
XLogP2.72
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The IUPAC name of 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile (CID 2116210) is 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The canonical SMILES for 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile is Cc1ccc(O)c(C(=O)c2cnn(C(=O)COc3ccccc3C#N)c2)c1.
What is the InChIKey of 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
The InChIKey is XSZQROXKEHVYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-13-6-7-17(24)16(8-13)20(26)15-10-22-23(11-15)19(25)12-27-18-5-3-2-4-14(18)9-21/h2-8,10-11,24H,12H2,1H3.
What are the key properties of 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile?
2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile has a molecular weight of 361.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-hydroxy-5-methylbenzoyl)pyrazol-1-yl]-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 2116210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).