6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one

C25H32N4O3 — CID 23604154

IUPAC6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCn1c(C)c(CCC(=O)N2CCCCCC2)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C25H32N4O3/c1-4-28-18(2)19(13-14-24(30)27-15-9-5-6-10-16-27)25(31)29-23(28)17-21(26-29)20-11-7-8-12-22(20)32-3/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3
InChIKeyQFYINRNVKQTJRR-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.84
Rot. Bonds6

About 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one

6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 23604154) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID23604154
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCCn1c(C)c(CCC(=O)N2CCCCCC2)c(=O)n2nc(-c3ccccc3OC)cc12
InChIInChI=1S/C25H32N4O3/c1-4-28-18(2)19(13-14-24(30)27-15-9-5-6-10-16-27)25(31)29-23(28)17-21(26-29)20-11-7-8-12-22(20)32-3/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3
InChIKeyQFYINRNVKQTJRR-UHFFFAOYSA-N
XLogP3.84
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one (CID 23604154) is 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one is CCn1c(C)c(CCC(=O)N2CCCCCC2)c(=O)n2nc(-c3ccccc3OC)cc12.
What is the InChIKey of 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QFYINRNVKQTJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-28-18(2)19(13-14-24(30)27-15-9-5-6-10-16-27)25(31)29-23(28)17-21(26-29)20-11-7-8-12-22(20)32-3/h7-8,11-12,17H,4-6,9-10,13-16H2,1-3H3.
What are the key properties of 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one?
6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 436.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(azepan-1-yl)-3-oxopropyl]-4-ethyl-2-(2-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 23604154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).