acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H22N4O3 — CID 71270845

IUPACacetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(=O)O.Cc1ccccc1Cc1c(C)[nH]n2c(=O)cc(-c3ccncc3)nc12
InChIInChI=1S/C20H18N4O.C2H4O2/c1-13-5-3-4-6-16(13)11-17-14(2)23-24-19(25)12-18(22-20(17)24)15-7-9-21-10-8-15;1-2(3)4/h3-10,12,23H,11H2,1-2H3;1H3,(H,3,4)
InChIKeyLVYZKAQBOGSZEL-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.38
Rot. Bonds3

About acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 71270845) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Nameacetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID71270845
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameacetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(=O)O.Cc1ccccc1Cc1c(C)[nH]n2c(=O)cc(-c3ccncc3)nc12
InChIInChI=1S/C20H18N4O.C2H4O2/c1-13-5-3-4-6-16(13)11-17-14(2)23-24-19(25)12-18(22-20(17)24)15-7-9-21-10-8-15;1-2(3)4/h3-10,12,23H,11H2,1-2H3;1H3,(H,3,4)
InChIKeyLVYZKAQBOGSZEL-UHFFFAOYSA-N
XLogP3.38
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 71270845) is acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(=O)O.Cc1ccccc1Cc1c(C)[nH]n2c(=O)cc(-c3ccncc3)nc12.
What is the InChIKey of acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LVYZKAQBOGSZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O.C2H4O2/c1-13-5-3-4-6-16(13)11-17-14(2)23-24-19(25)12-18(22-20(17)24)15-7-9-21-10-8-15;1-2(3)4/h3-10,12,23H,11H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 390.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methyl-3-[(2-methylphenyl)methyl]-5-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 71270845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).