5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one

C22H25N5O3 — CID 155249200

IUPAC5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1cncc(-n2cc(CN(CCO)CCc3ccc4c(c3C)COC4=O)cn2)n1
InChIInChI=1S/C22H25N5O3/c1-15-9-23-11-21(25-15)27-13-17(10-24-27)12-26(7-8-28)6-5-18-3-4-19-20(16(18)2)14-30-22(19)29/h3-4,9-11,13,28H,5-8,12,14H2,1-2H3
InChIKeyFWBYFGJLSZKJOO-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.99
Rot. Bonds8

About 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 155249200) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID155249200
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1cncc(-n2cc(CN(CCO)CCc3ccc4c(c3C)COC4=O)cn2)n1
InChIInChI=1S/C22H25N5O3/c1-15-9-23-11-21(25-15)27-13-17(10-24-27)12-26(7-8-28)6-5-18-3-4-19-20(16(18)2)14-30-22(19)29/h3-4,9-11,13,28H,5-8,12,14H2,1-2H3
InChIKeyFWBYFGJLSZKJOO-UHFFFAOYSA-N
XLogP1.99
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]acetamide
CID 134531382
6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 146481813
6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
CID 166905949
6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 166852707
[1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523695
3-methyl-1-[5-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrimidin-2-yl]pyrazole-4-carbonitrile
CID 166852696
N-methyl-N-[6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 137350616
3-methyl-5-[4-[2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]propan-2-yl]pyrazol-1-yl]-1,3-benzoxazol-2-one
CID 139408830
4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
CID 137350996
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
CID 142367482
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 134531192

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 155249200) is 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1cncc(-n2cc(CN(CCO)CCc3ccc4c(c3C)COC4=O)cn2)n1.
What is the InChIKey of 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is FWBYFGJLSZKJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-9-23-11-21(25-15)27-13-17(10-24-27)12-26(7-8-28)6-5-18-3-4-19-20(16(18)2)14-30-22(19)29/h3-4,9-11,13,28H,5-8,12,14H2,1-2H3.
What are the key properties of 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 407.47 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 155249200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).