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

C24H22Cl2FN5O — CID 135547907

IUPAC[(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(Cl)c2Cl)n2nccc2N1
InChIInChI=1S/C24H22Cl2FN5O/c1-15-21(24(33)31-13-11-30(12-14-31)17-7-5-16(27)6-8-17)23(32-20(29-15)9-10-28-32)18-3-2-4-19(25)22(18)26/h2-10,23,29H,11-14H2,1H3/t23-/m1/s1
InChIKeyFLNCEWAOBJCYIB-HSZRJFAPSA-N
MW486.38 g/mol
LogP4.97
Rot. Bonds3

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

[(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 135547907) has the molecular formula C24H22Cl2FN5O and a molecular weight of 486.38 g/mol. Its IUPAC name is [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID135547907
Molecular FormulaC24H22Cl2FN5O
Molecular Weight486.38 g/mol
Exact Mass485.12
IUPAC Name[(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(Cl)c2Cl)n2nccc2N1
InChIInChI=1S/C24H22Cl2FN5O/c1-15-21(24(33)31-13-11-30(12-14-31)17-7-5-16(27)6-8-17)23(32-20(29-15)9-10-28-32)18-3-2-4-19(25)22(18)26/h2-10,23,29H,11-14H2,1H3/t23-/m1/s1
InChIKeyFLNCEWAOBJCYIB-HSZRJFAPSA-N
XLogP4.97
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bms-394136
CID 135446049
7-(3,4-dichlorophenyl)-5-methyl-N-(2-phenylethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135433132
CID 135443450
CID 135443450
[7-(3-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450037
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 135450069
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450097
[7-(2,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450098
[7-(3,5-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450099
[4-(4-Fluorophenyl)piperazin-1-yl]-[5-methyl-7-(3-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135453443
[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
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 135532460
CID 135532473
CID 135532473

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 135547907) is [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(Cl)c2Cl)n2nccc2N1.
What is the InChIKey of [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is FLNCEWAOBJCYIB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O/c1-15-21(24(33)31-13-11-30(12-14-31)17-7-5-16(27)6-8-17)23(32-20(29-15)9-10-28-32)18-3-2-4-19(25)22(18)26/h2-10,23,29H,11-14H2,1H3/t23-/m1/s1.
What are the key properties of [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 486.38 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 135547907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).