1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole

C24H18BrN5O2 — CID 118734051

IUPAC1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2C2CC(c3ccccc3)=NN2)cc1
InChIInChI=1S/C24H18BrN5O2/c25-18-8-12-19(13-9-18)29-15-21(23-14-22(26-27-23)16-4-2-1-3-5-16)24(28-29)17-6-10-20(11-7-17)30(31)32/h1-13,15,23,27H,14H2
InChIKeyKDOVKXDHKNBNMQ-UHFFFAOYSA-N
MW488.35 g/mol
LogP5.65
Rot. Bonds5

About 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole

1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole (PubChem CID 118734051) has the molecular formula C24H18BrN5O2 and a molecular weight of 488.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole
PubChem CID118734051
Molecular FormulaC24H18BrN5O2
Molecular Weight488.35 g/mol
Exact Mass487.06
IUPAC Name1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2C2CC(c3ccccc3)=NN2)cc1
InChIInChI=1S/C24H18BrN5O2/c25-18-8-12-19(13-9-18)29-15-21(23-14-22(26-27-23)16-4-2-1-3-5-16)24(28-29)17-6-10-20(11-7-17)30(31)32/h1-13,15,23,27H,14H2
InChIKeyKDOVKXDHKNBNMQ-UHFFFAOYSA-N
XLogP5.65
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.35
LogP ≤ 55.65
H-Bond Donors ≤ 51
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 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole?
The IUPAC name of 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole (CID 118734051) is 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole is O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2C2CC(c3ccccc3)=NN2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole?
The InChIKey is KDOVKXDHKNBNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O2/c25-18-8-12-19(13-9-18)29-15-21(23-14-22(26-27-23)16-4-2-1-3-5-16)24(28-29)17-6-10-20(11-7-17)30(31)32/h1-13,15,23,27H,14H2.
What are the key properties of 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole?
1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole has a molecular weight of 488.35 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-nitrophenyl)-4-(3-phenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole is sourced from PubChem (CID 118734051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).