7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C25H21Cl2FN6O — CID 135547937

IUPAC7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2Cl)n2ncc(C#N)c2N1
InChIInChI=1S/C25H21Cl2FN6O/c1-15-21(25(35)33-11-9-32(10-12-33)18-7-5-17(28)6-8-18)23(19-3-2-4-20(26)22(19)27)34-24(31-15)16(13-29)14-30-34/h2-8,14,23,31H,9-12H2,1H3
InChIKeyPUPURFOBNCFFTB-UHFFFAOYSA-N
MW511.39 g/mol
LogP4.84
Rot. Bonds3

About 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 135547937) has the molecular formula C25H21Cl2FN6O and a molecular weight of 511.39 g/mol. Its IUPAC name is 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID135547937
Molecular FormulaC25H21Cl2FN6O
Molecular Weight511.39 g/mol
Exact Mass510.11
IUPAC Name7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2Cl)n2ncc(C#N)c2N1
InChIInChI=1S/C25H21Cl2FN6O/c1-15-21(25(35)33-11-9-32(10-12-33)18-7-5-17(28)6-8-18)23(19-3-2-4-20(26)22(19)27)34-24(31-15)16(13-29)14-30-34/h2-8,14,23,31H,9-12H2,1H3
InChIKeyPUPURFOBNCFFTB-UHFFFAOYSA-N
XLogP4.84
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.39
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[11-(2,3-dichlorophenyl)-3,5,9-trimethyl-1,2,5,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),9-trien-10-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 71228622
[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
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844011
[(7R)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135960824
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-quinolin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135844026
[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
[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
[4-(4-fluorophenyl)piperazin-1-yl]-[7-(furan-2-yl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844004
[(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
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135843723
acetylene;[7-(2,3-dichlorophenyl)-5-methyl-2-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone;methoxymethane
CID 142067358

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 135547937) is 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2cccc(Cl)c2Cl)n2ncc(C#N)c2N1.
What is the InChIKey of 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PUPURFOBNCFFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN6O/c1-15-21(25(35)33-11-9-32(10-12-33)18-7-5-17(28)6-8-18)23(19-3-2-4-20(26)22(19)27)34-24(31-15)16(13-29)14-30-34/h2-8,14,23,31H,9-12H2,1H3.
What are the key properties of 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 511.39 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dichlorophenyl)-6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 135547937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).