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

C20H15F2N5O2 — CID 19587251

IUPAC3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15F2N5O2/c1-13-19(14-2-6-16(21)7-3-14)24-26(12-25-11-10-18(23-25)27(28)29)20(13)15-4-8-17(22)9-5-15/h2-11H,12H2,1H3
InChIKeyLMBHRGZZMXLFHI-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.41
Rot. Bonds5

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

3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 19587251) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID19587251
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC Name3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1c(-c2ccc(F)cc2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H15F2N5O2/c1-13-19(14-2-6-16(21)7-3-14)24-26(12-25-11-10-18(23-25)27(28)29)20(13)15-4-8-17(22)9-5-15/h2-11H,12H2,1H3
InChIKeyLMBHRGZZMXLFHI-UHFFFAOYSA-N
XLogP4.41
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.41
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 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole (CID 19587251) is 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is Cc1c(-c2ccc(F)cc2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1ccc(F)cc1.
What is the InChIKey of 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is LMBHRGZZMXLFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2/c1-13-19(14-2-6-16(21)7-3-14)24-26(12-25-11-10-18(23-25)27(28)29)20(13)15-4-8-17(22)9-5-15/h2-11H,12H2,1H3.
What are the key properties of 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole?
3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 395.37 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-fluorophenyl)-4-methyl-1-[(3-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 19587251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).