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

C19H12BrF2N5O2 — CID 17025591

IUPAC4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESO=[N+]([O-])c1ccn(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C19H12BrF2N5O2/c20-17-18(12-1-5-14(21)6-2-12)24-26(11-25-10-9-16(23-25)27(28)29)19(17)13-3-7-15(22)8-4-13/h1-10H,11H2
InChIKeyNWFKVRLWAAXUET-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.87
Rot. Bonds5

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

4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 17025591) has the molecular formula C19H12BrF2N5O2 and a molecular weight of 460.24 g/mol. Its IUPAC name is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID17025591
Molecular FormulaC19H12BrF2N5O2
Molecular Weight460.24 g/mol
Exact Mass459.01
IUPAC Name4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESO=[N+]([O-])c1ccn(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C19H12BrF2N5O2/c20-17-18(12-1-5-14(21)6-2-12)24-26(11-25-10-9-16(23-25)27(28)29)19(17)13-3-7-15(22)8-4-13/h1-10H,11H2
InChIKeyNWFKVRLWAAXUET-UHFFFAOYSA-N
XLogP4.87
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.87
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-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (CID 17025591) is 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is O=[N+]([O-])c1ccn(Cn2nc(-c3ccc(F)cc3)c(Br)c2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is NWFKVRLWAAXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N5O2/c20-17-18(12-1-5-14(21)6-2-12)24-26(11-25-10-9-16(23-25)27(28)29)19(17)13-3-7-15(22)8-4-13/h1-10H,11H2.
What are the key properties of 4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
4-bromo-3,5-bis(4-fluorophenyl)-1-[(3-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 460.24 g/mol, XLogP of 4.87, 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-[(3-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 17025591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).