5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H26N4O3S — CID 134307025

IUPAC5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H26N4O3S/c1-17-21(18-11-13-20(14-12-18)33(2,31)32)25(30)29-24(26-17)23(28-15-7-4-8-16-28)22(27-29)19-9-5-3-6-10-19/h3,5-6,9-14,27H,4,7-8,15-16H2,1-2H3
InChIKeyWHEAEULTPJDGEN-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.06
Rot. Bonds4

About 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307025) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307025
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H26N4O3S/c1-17-21(18-11-13-20(14-12-18)33(2,31)32)25(30)29-24(26-17)23(28-15-7-4-8-16-28)22(27-29)19-9-5-3-6-10-19/h3,5-6,9-14,27H,4,7-8,15-16H2,1-2H3
InChIKeyWHEAEULTPJDGEN-UHFFFAOYSA-N
XLogP4.06
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-2,6-diphenyl-3-(1-piperidinyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 134315422
3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 10620815
2-phenyl-6-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052465
6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216147
3-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 171140610
5-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 57782006
5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46952861
5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92415244
5-ethyl-2-[(2S)-1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418688
5-ethyl-2-[(2R)-1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418689
5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98061442
5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214574

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307025) is 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WHEAEULTPJDGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-17-21(18-11-13-20(14-12-18)33(2,31)32)25(30)29-24(26-17)23(28-15-7-4-8-16-28)22(27-29)19-9-5-3-6-10-19/h3,5-6,9-14,27H,4,7-8,15-16H2,1-2H3.
What are the key properties of 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 462.58 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).