3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one

C22H22N2O3 — CID 177380307

IUPAC3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2cc(-n3nc(-c4ccccc4O)cc3C)ccc21
InChIInChI=1S/C22H22N2O3/c1-3-4-9-21-16-11-10-15(13-18(16)22(26)27-21)24-14(2)12-19(23-24)17-7-5-6-8-20(17)25/h5-8,10-13,21,25H,3-4,9H2,1-2H3
InChIKeyKSGDNCVXQYKSOX-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.96
Rot. Bonds5

About 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one

3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one (PubChem CID 177380307) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one
PubChem CID177380307
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2cc(-n3nc(-c4ccccc4O)cc3C)ccc21
InChIInChI=1S/C22H22N2O3/c1-3-4-9-21-16-11-10-15(13-18(16)22(26)27-21)24-14(2)12-19(23-24)17-7-5-6-8-20(17)25/h5-8,10-13,21,25H,3-4,9H2,1-2H3
InChIKeyKSGDNCVXQYKSOX-UHFFFAOYSA-N
XLogP4.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one (CID 177380307) is 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one is CCCCC1OC(=O)c2cc(-n3nc(-c4ccccc4O)cc3C)ccc21.
What is the InChIKey of 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one?
The InChIKey is KSGDNCVXQYKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-4-9-21-16-11-10-15(13-18(16)22(26)27-21)24-14(2)12-19(23-24)17-7-5-6-8-20(17)25/h5-8,10-13,21,25H,3-4,9H2,1-2H3.
What are the key properties of 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one?
3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one has a molecular weight of 362.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 177380307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).