3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

C23H18BrN5OS — CID 3008767

IUPAC3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NN(N=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C23H18BrN5OS/c1-15-7-9-16(10-8-15)19-13-20(29(25-19)27-30)18-14-28(17-5-3-2-4-6-17)26-23(18)21-11-12-22(24)31-21/h2-12,14,20H,13H2,1H3
InChIKeyREDBBZBNRBXVMM-UHFFFAOYSA-N
MW492.40 g/mol
LogP6.50
Rot. Bonds5

About 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (PubChem CID 3008767) has the molecular formula C23H18BrN5OS and a molecular weight of 492.40 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
PubChem CID3008767
Molecular FormulaC23H18BrN5OS
Molecular Weight492.40 g/mol
Exact Mass491.04
IUPAC Name3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCc1ccc(C2=NN(N=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1
InChIInChI=1S/C23H18BrN5OS/c1-15-7-9-16(10-8-15)19-13-20(29(25-19)27-30)18-14-28(17-5-3-2-4-6-17)26-23(18)21-11-12-22(24)31-21/h2-12,14,20H,13H2,1H3
InChIKeyREDBBZBNRBXVMM-UHFFFAOYSA-N
XLogP6.50
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (CID 3008767) is 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is Cc1ccc(C2=NN(N=O)C(c3cn(-c4ccccc4)nc3-c3ccc(Br)s3)C2)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The InChIKey is REDBBZBNRBXVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5OS/c1-15-7-9-16(10-8-15)19-13-20(29(25-19)27-30)18-14-28(17-5-3-2-4-6-17)26-23(18)21-11-12-22(24)31-21/h2-12,14,20H,13H2,1H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole has a molecular weight of 492.40 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is sourced from PubChem (CID 3008767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).