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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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).