3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one

C24H22N4O4 — CID 91887374

IUPAC3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc2c(c1)N(C(=O)Cn1ccn3nc(-c4ccccc4)c(CO)c3c1=O)CCO2
InChIInChI=1S/C24H22N4O4/c1-16-7-8-20-19(13-16)27(11-12-32-20)21(30)14-26-9-10-28-23(24(26)31)18(15-29)22(25-28)17-5-3-2-4-6-17/h2-10,13,29H,11-12,14-15H2,1H3
InChIKeyJGIKLSHIQNWHNI-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.39
Rot. Bonds4

About 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one

3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one (PubChem CID 91887374) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
PubChem CID91887374
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
SMILESCc1ccc2c(c1)N(C(=O)Cn1ccn3nc(-c4ccccc4)c(CO)c3c1=O)CCO2
InChIInChI=1S/C24H22N4O4/c1-16-7-8-20-19(13-16)27(11-12-32-20)21(30)14-26-9-10-28-23(24(26)31)18(15-29)22(25-28)17-5-3-2-4-6-17/h2-10,13,29H,11-12,14-15H2,1H3
InChIKeyJGIKLSHIQNWHNI-UHFFFAOYSA-N
XLogP2.39
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one (CID 91887374) is 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one is Cc1ccc2c(c1)N(C(=O)Cn1ccn3nc(-c4ccccc4)c(CO)c3c1=O)CCO2.
What is the InChIKey of 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is JGIKLSHIQNWHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-16-7-8-20-19(13-16)27(11-12-32-20)21(30)14-26-9-10-28-23(24(26)31)18(15-29)22(25-28)17-5-3-2-4-6-17/h2-10,13,29H,11-12,14-15H2,1H3.
What are the key properties of 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one?
3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 430.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 91887374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).