8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one

C19H21N3O3 — CID 170339305

IUPAC8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one
SMILESCc1cc(C(C)N)c2oc(-c3cnn(C4COC4)c3)c(C)c(=O)c2c1
InChIInChI=1S/C19H21N3O3/c1-10-4-15(12(3)20)19-16(5-10)17(23)11(2)18(25-19)13-6-21-22(7-13)14-8-24-9-14/h4-7,12,14H,8-9,20H2,1-3H3
InChIKeyKPZXHYMIQUMKEL-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.86
Rot. Bonds3

About 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one

8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one (PubChem CID 170339305) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one.

Molecular Properties

Compound Name8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one
PubChem CID170339305
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one
SMILESCc1cc(C(C)N)c2oc(-c3cnn(C4COC4)c3)c(C)c(=O)c2c1
InChIInChI=1S/C19H21N3O3/c1-10-4-15(12(3)20)19-16(5-10)17(23)11(2)18(25-19)13-6-21-22(7-13)14-8-24-9-14/h4-7,12,14H,8-9,20H2,1-3H3
InChIKeyKPZXHYMIQUMKEL-UHFFFAOYSA-N
XLogP2.86
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(1R)-1-aminoethyl]-3,6-dimethyl-2-pyrimidin-5-ylchromen-4-one
CID 169268963
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
8-(1-aminoethyl)-3,6-dimethyl-2-(2-methylpyrazol-3-yl)chromen-4-one
CID 174203302
8-(1-aminoethyl)-2-(5-fluoro-2-pyridinyl)-3,6-dimethylchromen-4-one
CID 174202660
6-chloro-3-[(1R)-1-[3,6-dimethyl-2-[2-(oxetan-3-yl)indazol-5-yl]-4-oxochromen-8-yl]ethoxy]pyridine-2-carboxamide
CID 171549435
3-[4-[8-[(1R)-1-[[6-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 174166875
8-[(1R)-1-hydroxyethyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-3,6-dimethylchromen-4-one
CID 171611153
5-chloro-2-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethoxy]benzenesulfonamide
CID 171549245
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 169269993
2-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]benzonitrile
CID 170422973
8-[(1R)-1-[(6-chloro-2-fluoro-3-pyridinyl)oxy]ethyl]-3,6-dimethyl-2-(1-methylpyrazol-4-yl)chromen-4-one
CID 171611228
4-(4-methylphenyl)-1-(oxetan-3-yl)pyrazole
CID 167820480

Frequently Asked Questions

What is the IUPAC name of 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one?
The IUPAC name of 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one (CID 170339305) is 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one.
What is the SMILES notation for 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one?
The canonical SMILES for 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one is Cc1cc(C(C)N)c2oc(-c3cnn(C4COC4)c3)c(C)c(=O)c2c1.
What is the InChIKey of 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one?
The InChIKey is KPZXHYMIQUMKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-10-4-15(12(3)20)19-16(5-10)17(23)11(2)18(25-19)13-6-21-22(7-13)14-8-24-9-14/h4-7,12,14H,8-9,20H2,1-3H3.
What are the key properties of 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one?
8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one has a molecular weight of 339.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-aminoethyl)-3,6-dimethyl-2-[1-(oxetan-3-yl)pyrazol-4-yl]chromen-4-one is sourced from PubChem (CID 170339305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).