3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole

C23H17F2N3O2 — CID 19587437

IUPAC3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(Cc2cccc([N+](=O)[O-])c2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H17F2N3O2/c1-15-22(17-5-9-19(24)10-6-17)26-27(23(15)18-7-11-20(25)12-8-18)14-16-3-2-4-21(13-16)28(29)30/h2-13H,14H2,1H3
InChIKeyPNEFKZZCSWRCLN-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.76
Rot. Bonds5

About 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole

3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole (PubChem CID 19587437) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole
PubChem CID19587437
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC Name3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(Cc2cccc([N+](=O)[O-])c2)c1-c1ccc(F)cc1
InChIInChI=1S/C23H17F2N3O2/c1-15-22(17-5-9-19(24)10-6-17)26-27(23(15)18-7-11-20(25)12-8-18)14-16-3-2-4-21(13-16)28(29)30/h2-13H,14H2,1H3
InChIKeyPNEFKZZCSWRCLN-UHFFFAOYSA-N
XLogP5.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
The IUPAC name of 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole (CID 19587437) is 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole is Cc1c(-c2ccc(F)cc2)nn(Cc2cccc([N+](=O)[O-])c2)c1-c1ccc(F)cc1.
What is the InChIKey of 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
The InChIKey is PNEFKZZCSWRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c1-15-22(17-5-9-19(24)10-6-17)26-27(23(15)18-7-11-20(25)12-8-18)14-16-3-2-4-21(13-16)28(29)30/h2-13H,14H2,1H3.
What are the key properties of 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole?
3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole has a molecular weight of 405.40 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitrophenyl)methyl]pyrazole is sourced from PubChem (CID 19587437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).