3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one

C27H27N3O3 — CID 134308274

IUPAC3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(CO)n(C)c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-29-22(17-31)23(19-13-15-21(33-2)16-14-19)27(32)30-26(29)24(18-9-5-3-6-10-18)25(28-30)20-11-7-4-8-12-20/h4,7-9,11-16,31H,3,5-6,10,17H2,1-2H3
InChIKeyTXAPOMGOECEVDT-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.83
Rot. Bonds5

About 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one

3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134308274) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134308274
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(CO)n(C)c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-29-22(17-31)23(19-13-15-21(33-2)16-14-19)27(32)30-26(29)24(18-9-5-3-6-10-18)25(28-30)20-11-7-4-8-12-20/h4,7-9,11-16,31H,3,5-6,10,17H2,1-2H3
InChIKeyTXAPOMGOECEVDT-UHFFFAOYSA-N
XLogP4.83
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one (CID 134308274) is 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(CO)n(C)c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is TXAPOMGOECEVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-29-22(17-31)23(19-13-15-21(33-2)16-14-19)27(32)30-26(29)24(18-9-5-3-6-10-18)25(28-30)20-11-7-4-8-12-20/h4,7-9,11-16,31H,3,5-6,10,17H2,1-2H3.
What are the key properties of 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one?
3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 441.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-5-(hydroxymethyl)-6-(4-methoxyphenyl)-4-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134308274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).