4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

C23H20Br2N6 — CID 161025669

IUPAC4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESBrc1ccc(-c2cn[nH]c2)cc1.Cn1ccc(Cn2cc(-c3ccc(Br)cc3)cn2)n1
InChIInChI=1S/C14H13BrN4.C9H7BrN2/c1-18-7-6-14(17-18)10-19-9-12(8-16-19)11-2-4-13(15)5-3-11;10-9-3-1-7(2-4-9)8-5-11-12-6-8/h2-9H,10H2,1H3;1-6H,(H,11,12)
InChIKeyTYYBNCIVLJSNBQ-UHFFFAOYSA-N
MW540.26 g/mol
LogP5.93
Rot. Bonds4

About 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole

4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (PubChem CID 161025669) has the molecular formula C23H20Br2N6 and a molecular weight of 540.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
PubChem CID161025669
Molecular FormulaC23H20Br2N6
Molecular Weight540.26 g/mol
Exact Mass538.01
IUPAC Name4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
SMILESBrc1ccc(-c2cn[nH]c2)cc1.Cn1ccc(Cn2cc(-c3ccc(Br)cc3)cn2)n1
InChIInChI=1S/C14H13BrN4.C9H7BrN2/c1-18-7-6-14(17-18)10-19-9-12(8-16-19)11-2-4-13(15)5-3-11;10-9-3-1-7(2-4-9)8-5-11-12-6-8/h2-9H,10H2,1H3;1-6H,(H,11,12)
InChIKeyTYYBNCIVLJSNBQ-UHFFFAOYSA-N
XLogP5.93
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylphenyl)-1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]triazole
CID 152058632
N-[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine
CID 16192057
1-(1-ethylpyrazol-4-yl)-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 25286593
6-bromo-3-(1-methylpyrazol-4-yl)-1H-indazole
CID 164629071
N-ethyl-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine
CID 16188656
4-(4-Bromophenyl)-1-[(1,3-diphenylpyrazol-4-yl)methyl]triazole
CID 145970084
US10155727, Example 80
CID 118864257
US10155727, Example 79
CID 118864276
US10155727, Example 82
CID 118864286
US10155727, Example 81
CID 118864387
1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
CID 50950106
3-(4-Bromophenyl)-4-(5-methyl-2-phenylpyrazol-3-yl)-1-phenylpyrazole
CID 76331502

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole (CID 161025669) is 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is Brc1ccc(-c2cn[nH]c2)cc1.Cn1ccc(Cn2cc(-c3ccc(Br)cc3)cn2)n1.
What is the InChIKey of 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
The InChIKey is TYYBNCIVLJSNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4.C9H7BrN2/c1-18-7-6-14(17-18)10-19-9-12(8-16-19)11-2-4-13(15)5-3-11;10-9-3-1-7(2-4-9)8-5-11-12-6-8/h2-9H,10H2,1H3;1-6H,(H,11,12).
What are the key properties of 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole?
4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole has a molecular weight of 540.26 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 161025669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).