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

C21H18BrN5O2 — CID 17025537

IUPAC4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(C)cc3)c2Br)cc1
InChIInChI=1S/C21H18BrN5O2/c1-14-3-7-16(8-4-14)20-19(22)21(17-9-5-15(2)6-10-17)26(24-20)13-25-12-18(11-23-25)27(28)29/h3-12H,13H2,1-2H3
InChIKeyAGPUTQNTAOSKTA-UHFFFAOYSA-N
MW452.31 g/mol
LogP5.21
Rot. Bonds5

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

4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (PubChem CID 17025537) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
PubChem CID17025537
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC Name4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
SMILESCc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(C)cc3)c2Br)cc1
InChIInChI=1S/C21H18BrN5O2/c1-14-3-7-16(8-4-14)20-19(22)21(17-9-5-15(2)6-10-17)26(24-20)13-25-12-18(11-23-25)27(28)29/h3-12H,13H2,1-2H3
InChIKeyAGPUTQNTAOSKTA-UHFFFAOYSA-N
XLogP5.21
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.21
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-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole (CID 17025537) is 4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is Cc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(C)cc3)c2Br)cc1.
What is the InChIKey of 4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
The InChIKey is AGPUTQNTAOSKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-14-3-7-16(8-4-14)20-19(22)21(17-9-5-15(2)6-10-17)26(24-20)13-25-12-18(11-23-25)27(28)29/h3-12H,13H2,1-2H3.
What are the key properties of 4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole?
4-bromo-3,5-bis(4-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole has a molecular weight of 452.31 g/mol, XLogP of 5.21, 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-methylphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 17025537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).