5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C26H26N4O2 — CID 134307568

IUPAC5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(CN)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C26H26N4O2/c1-32-20-14-12-18(13-15-20)22-21(16-27)28-25-23(17-8-4-2-5-9-17)24(29-30(25)26(22)31)19-10-6-3-7-11-19/h3,6-8,10-15,29H,2,4-5,9,16,27H2,1H3
InChIKeyLSRHOJXTBAVATF-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.78
Rot. Bonds5

About 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307568) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307568
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(CN)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C26H26N4O2/c1-32-20-14-12-18(13-15-20)22-21(16-27)28-25-23(17-8-4-2-5-9-17)24(29-30(25)26(22)31)19-10-6-3-7-11-19/h3,6-8,10-15,29H,2,4-5,9,16,27H2,1H3
InChIKeyLSRHOJXTBAVATF-UHFFFAOYSA-N
XLogP4.78
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-hydroxyphenyl)-5-methyl-2-phenyl-3-(piperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 134307780
5-ethyl-3-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 971409
2-(4-methoxybenzyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 879313
7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454642
6-(4-hydroxyphenyl)-5-methyl-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307806
6-benzyl-2-(4-methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 667143
2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-ol
CID 807711
6-chloro-2-(4-methoxybenzyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 1370213
3-(3-methoxyphenyl)-6-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15484989
6-butyl-3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457434
6-benzyl-3-(3-methoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137654038
6-ethyl-3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 977455

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307568) is 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(CN)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LSRHOJXTBAVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-32-20-14-12-18(13-15-20)22-21(16-27)28-25-23(17-8-4-2-5-9-17)24(29-30(25)26(22)31)19-10-6-3-7-11-19/h3,6-8,10-15,29H,2,4-5,9,16,27H2,1H3.
What are the key properties of 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 426.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).