8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one

C19H22N2O4 — CID 171611153

IUPAC8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one
SMILESCOCCn1cc(-c2oc3c([C@@H](C)O)cc(C)cc3c(=O)c2C)cn1
InChIInChI=1S/C19H22N2O4/c1-11-7-15(13(3)22)19-16(8-11)17(23)12(2)18(25-19)14-9-20-21(10-14)5-6-24-4/h7-10,13,22H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyDLYWHIXQBFFKNI-CYBMUJFWSA-N
MW342.40 g/mol
LogP2.97
Rot. Bonds5

About 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one

8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one (PubChem CID 171611153) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one.

Molecular Properties

Compound Name8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one
PubChem CID171611153
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one
SMILESCOCCn1cc(-c2oc3c([C@@H](C)O)cc(C)cc3c(=O)c2C)cn1
InChIInChI=1S/C19H22N2O4/c1-11-7-15(13(3)22)19-16(8-11)17(23)12(2)18(25-19)14-9-20-21(10-14)5-6-24-4/h7-10,13,22H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyDLYWHIXQBFFKNI-CYBMUJFWSA-N
XLogP2.97
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[1-[3,6-dimethyl-2-[1-(2-methylsulfinylethyl)pyrazol-4-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-sulfonamide
CID 171549020
8-[(1R)-1-[(2-benzylsulfanyl-6-chloro-3-pyridinyl)oxy]ethyl]-2-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrazol-4-yl]-3,6-dimethylchromen-4-one
CID 171611020
8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one
CID 170339305
8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-pyrimidin-5-ylchromen-4-one
CID 169268963
8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one
CID 171611228
N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide
CID 170418449
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoropyridine-2-carboxylic acid
CID 174202968
acetaldehyde;1-(2-methoxyethyl)-4-methylpyrazole
CID 144516291
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 170414116
N-tert-butyl-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]pyridine-2-sulfonamide
CID 169270297
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one?
The IUPAC name of 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one (CID 171611153) is 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one.
What is the SMILES notation for 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one?
The canonical SMILES for 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one is COCCn1cc(-c2oc3c([C@@H](C)O)cc(C)cc3c(=O)c2C)cn1.
What is the InChIKey of 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one?
The InChIKey is DLYWHIXQBFFKNI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-7-15(13(3)22)19-16(8-11)17(23)12(2)18(25-19)14-9-20-21(10-14)5-6-24-4/h7-10,13,22H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one?
8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one has a molecular weight of 342.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one is sourced from PubChem (CID 171611153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).