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

C24H23FN6O3 — CID 91149810

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc([N+](=O)[O-])cc2)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN6O3/c1-16-22(24(32)29-14-12-28(13-15-29)19-8-4-18(25)5-9-19)23(30-21(27-16)10-11-26-30)17-2-6-20(7-3-17)31(33)34/h2-11,22-23H,12-15H2,1H3
InChIKeyWSEGZGPLZXIHOD-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.59
Rot. Bonds4

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

[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 91149810) 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-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID91149810
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc([N+](=O)[O-])cc2)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H23FN6O3/c1-16-22(24(32)29-14-12-28(13-15-29)19-8-4-18(25)5-9-19)23(30-21(27-16)10-11-26-30)17-2-6-20(7-3-17)31(33)34/h2-11,22-23H,12-15H2,1H3
InChIKeyWSEGZGPLZXIHOD-UHFFFAOYSA-N
XLogP3.59
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 91149810) is [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=Nc2ccnn2C(c2ccc([N+](=O)[O-])cc2)C1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is WSEGZGPLZXIHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-16-22(24(32)29-14-12-28(13-15-29)19-8-4-18(25)5-9-19)23(30-21(27-16)10-11-26-30)17-2-6-20(7-3-17)31(33)34/h2-11,22-23H,12-15H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-7-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 462.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 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-(4-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 91149810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).