4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole

C20H14BrF2N5O2 — CID 17025615

IUPAC4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(F)cc2)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C20H14BrF2N5O2/c1-12-10-17(28(29)30)24-26(12)11-27-20(14-4-8-16(23)9-5-14)18(21)19(25-27)13-2-6-15(22)7-3-13/h2-10H,11H2,1H3
InChIKeyLBAIPPOFUVIFTK-UHFFFAOYSA-N
MW474.27 g/mol
LogP5.18
Rot. Bonds5

About 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole

4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 17025615) has the molecular formula C20H14BrF2N5O2 and a molecular weight of 474.27 g/mol. Its IUPAC name is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID17025615
Molecular FormulaC20H14BrF2N5O2
Molecular Weight474.27 g/mol
Exact Mass473.03
IUPAC Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(F)cc2)c(Br)c1-c1ccc(F)cc1
InChIInChI=1S/C20H14BrF2N5O2/c1-12-10-17(28(29)30)24-26(12)11-27-20(14-4-8-16(23)9-5-14)18(21)19(25-27)13-2-6-15(22)7-3-13/h2-10H,11H2,1H3
InChIKeyLBAIPPOFUVIFTK-UHFFFAOYSA-N
XLogP5.18
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.27
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole (CID 17025615) is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole is Cc1cc([N+](=O)[O-])nn1Cn1nc(-c2ccc(F)cc2)c(Br)c1-c1ccc(F)cc1.
What is the InChIKey of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is LBAIPPOFUVIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2N5O2/c1-12-10-17(28(29)30)24-26(12)11-27-20(14-4-8-16(23)9-5-14)18(21)19(25-27)13-2-6-15(22)7-3-13/h2-10H,11H2,1H3.
What are the key properties of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole?
4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 474.27 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 17025615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).