3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H26N4O2 — CID 162719134

IUPAC3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC5(CC5)C4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C26H26N4O2/c1-17-21(18-8-10-20(32-2)11-9-18)25(31)30-24(27-17)23(29-15-14-26(16-29)12-13-26)22(28-30)19-6-4-3-5-7-19/h3-11,28H,12-16H2,1-2H3
InChIKeyKJOVFVNPLFBJHO-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.66
Rot. Bonds4

About 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 162719134) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID162719134
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC5(CC5)C4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C26H26N4O2/c1-17-21(18-8-10-20(32-2)11-9-18)25(31)30-24(27-17)23(29-15-14-26(16-29)12-13-26)22(28-30)19-6-4-3-5-7-19/h3-11,28H,12-16H2,1-2H3
InChIKeyKJOVFVNPLFBJHO-UHFFFAOYSA-N
XLogP4.66
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,3-difluoropyrrolidin-1-yl)-5-methyl-6-naphthalen-2-yl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134365015
6-(4-methoxyphenyl)-5-methyl-3-[(1S,4S)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 162719155
6-[cyclopropyl-(4-methoxyphenyl)methyl]-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 162719029
N-[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl]acetamide
CID 134307222
5-methyl-2-phenyl-3-piperidin-1-yl-6-quinoxalin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307506
[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167055429
N,N-dimethyl-2-[4-(5-methyl-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]acetamide
CID 134307713
6-[(4-methoxy-3-pyrrolidin-1-ylphenyl)methyl]-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 162719065
3-(cyclohexen-1-yl)-6-(4-hydroxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307244
6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307447
5-(butoxymethyl)-6-(4-methoxyphenyl)-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 171439850
3,5,6-trimethyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 761039

Frequently Asked Questions

What is the IUPAC name of 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 162719134) is 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(C)nc3c(N4CCC5(CC5)C4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KJOVFVNPLFBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-17-21(18-8-10-20(32-2)11-9-18)25(31)30-24(27-17)23(29-15-14-26(16-29)12-13-26)22(28-30)19-6-4-3-5-7-19/h3-11,28H,12-16H2,1-2H3.
What are the key properties of 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 426.52 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-azaspiro[2.4]heptan-5-yl)-6-(4-methoxyphenyl)-5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 162719134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).