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

C24H23FN6O3 — CID 135844011

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccccc2[N+](=O)[O-])n2nccc2N1
InChIInChI=1S/C24H23FN6O3/c1-16-22(24(32)29-14-12-28(13-15-29)18-8-6-17(25)7-9-18)23(30-21(27-16)10-11-26-30)19-4-2-3-5-20(19)31(33)34/h2-11,23,27H,12-15H2,1H3
InChIKeyIUQHWRYJUFRFND-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.57
Rot. Bonds4

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

[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 135844011) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID135844011
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccccc2[N+](=O)[O-])n2nccc2N1
InChIInChI=1S/C24H23FN6O3/c1-16-22(24(32)29-14-12-28(13-15-29)18-8-6-17(25)7-9-18)23(30-21(27-16)10-11-26-30)19-4-2-3-5-20(19)31(33)34/h2-11,23,27H,12-15H2,1H3
InChIKeyIUQHWRYJUFRFND-UHFFFAOYSA-N
XLogP3.57
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-7-quinolin-4-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135844026
[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)-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-[4-(trifluoromethoxy)phenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 135844027
[7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 135843863
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
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
[5-cyclohexyl-7-(3,4-dichlorophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843686
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 91149810
7-(2,3-dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135843723

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 135844011) is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)C(c2ccccc2[N+](=O)[O-])n2nccc2N1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is IUQHWRYJUFRFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-16-22(24(32)29-14-12-28(13-15-29)18-8-6-17(25)7-9-18)23(30-21(27-16)10-11-26-30)19-4-2-3-5-20(19)31(33)34/h2-11,23,27H,12-15H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 462.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(2-nitrophenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 135844011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).