[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C25H24Cl2FN5O — CID 90736568

IUPAC[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2cc(C)nn2C(c2cccc(Cl)c2Cl)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24Cl2FN5O/c1-15-14-21-29-16(2)22(24(33(21)30-15)19-4-3-5-20(26)23(19)27)25(34)32-12-10-31(11-13-32)18-8-6-17(28)7-9-18/h3-9,14,22,24H,10-13H2,1-2H3
InChIKeyONWXDICBGVPSTB-UHFFFAOYSA-N
MW500.41 g/mol
LogP5.30
Rot. Bonds3

About [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 90736568) has the molecular formula C25H24Cl2FN5O and a molecular weight of 500.41 g/mol. Its IUPAC name is [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID90736568
Molecular FormulaC25H24Cl2FN5O
Molecular Weight500.41 g/mol
Exact Mass499.13
IUPAC Name[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2cc(C)nn2C(c2cccc(Cl)c2Cl)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H24Cl2FN5O/c1-15-14-21-29-16(2)22(24(33(21)30-15)19-4-3-5-20(26)23(19)27)25(34)32-12-10-31(11-13-32)18-8-6-17(28)7-9-18/h3-9,14,22,24H,10-13H2,1-2H3
InChIKeyONWXDICBGVPSTB-UHFFFAOYSA-N
XLogP5.30
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(2,4-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 91513973
7-(2,3-dichlorophenyl)-5-methyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide
CID 91463826
7-(2,3-dichlorophenyl)-N,5-dimethyl-2-oxo-6-(4-phenylpiperazine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-1-carboxamide
CID 90973774
[7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 91501772
[3-chloro-7-(2,3-dichlorophenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 91026037
[7-(2,3-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;bis(7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,N,2,5-tetramethyl-7H-pyrazolo[1,5-a]pyrimidine-4-carboxamide);N,N-dimethylcarbamoyl chloride
CID 158844151
[7-[4-(dimethylamino)phenyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 91252132
[7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 91416850
7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 135547937
[7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135528474
[(7R)-7-(3,4-dichlorophenyl)-2,5-dimethyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450119
methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 90962454

Frequently Asked Questions

What is the IUPAC name of [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 90736568) is [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC1=Nc2cc(C)nn2C(c2cccc(Cl)c2Cl)C1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ONWXDICBGVPSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O/c1-15-14-21-29-16(2)22(24(33(21)30-15)19-4-3-5-20(26)23(19)27)25(34)32-12-10-31(11-13-32)18-8-6-17(28)7-9-18/h3-9,14,22,24H,10-13H2,1-2H3.
What are the key properties of [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 500.41 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-dichlorophenyl)-2,5-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90736568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).