1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione

C25H27N3O2 — CID 153157588

IUPAC1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)Cc1ccc(-c2ccccc2)cc1C
InChIInChI=1S/C25H27N3O2/c1-18-15-22(20-7-4-3-5-8-20)10-9-21(18)17-23(29)11-12-25(30)27-13-6-14-28-24(27)16-19(2)26-28/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3
InChIKeyWBSBJZKQNWEWIE-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.50
Rot. Bonds6

About 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione

1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione (PubChem CID 153157588) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione
PubChem CID153157588
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione
SMILESCc1cc2n(n1)CCCN2C(=O)CCC(=O)Cc1ccc(-c2ccccc2)cc1C
InChIInChI=1S/C25H27N3O2/c1-18-15-22(20-7-4-3-5-8-20)10-9-21(18)17-23(29)11-12-25(30)27-13-6-14-28-24(27)16-19(2)26-28/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3
InChIKeyWBSBJZKQNWEWIE-UHFFFAOYSA-N
XLogP4.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione?
The IUPAC name of 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione (CID 153157588) is 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione.
What is the SMILES notation for 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione?
The canonical SMILES for 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione is Cc1cc2n(n1)CCCN2C(=O)CCC(=O)Cc1ccc(-c2ccccc2)cc1C.
What is the InChIKey of 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione?
The InChIKey is WBSBJZKQNWEWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18-15-22(20-7-4-3-5-8-20)10-9-21(18)17-23(29)11-12-25(30)27-13-6-14-28-24(27)16-19(2)26-28/h3-5,7-10,15-16H,6,11-14,17H2,1-2H3.
What are the key properties of 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione?
1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione has a molecular weight of 401.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-5-(2-methyl-4-phenylphenyl)pentane-1,4-dione is sourced from PubChem (CID 153157588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).