4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

C24H22Br2N6 — CID 158319119

IUPAC4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESBrc1cccc(-c2cn[nH]c2)c1.Cc1cc(Cn2cc(-c3cccc(Br)c3)cn2)n(C)n1
InChIInChI=1S/C15H15BrN4.C9H7BrN2/c1-11-6-15(19(2)18-11)10-20-9-13(8-17-20)12-4-3-5-14(16)7-12;10-9-3-1-2-7(4-9)8-5-11-12-6-8/h3-9H,10H2,1-2H3;1-6H,(H,11,12)
InChIKeyGOPWZMVTTQXCLW-UHFFFAOYSA-N
MW554.29 g/mol
LogP6.24
Rot. Bonds4

About 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 158319119) has the molecular formula C24H22Br2N6 and a molecular weight of 554.29 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID158319119
Molecular FormulaC24H22Br2N6
Molecular Weight554.29 g/mol
Exact Mass552.03
IUPAC Name4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESBrc1cccc(-c2cn[nH]c2)c1.Cc1cc(Cn2cc(-c3cccc(Br)c3)cn2)n(C)n1
InChIInChI=1S/C15H15BrN4.C9H7BrN2/c1-11-6-15(19(2)18-11)10-20-9-13(8-17-20)12-4-3-5-14(16)7-12;10-9-3-1-2-7(4-9)8-5-11-12-6-8/h3-9H,10H2,1-2H3;1-6H,(H,11,12)
InChIKeyGOPWZMVTTQXCLW-UHFFFAOYSA-N
XLogP6.24
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.29
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
5-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-1H-indazole
CID 83446614
N-ethyl-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine
CID 16188656
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
7-bromo-3-(1-phenylpyrazol-4-yl)-1H-indazole
CID 90489644
2-[4-(3-Bromo-4-fluorophenyl)-1H-pyrazol-3-yl]-pyridine
CID 69350004

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (CID 158319119) is 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is Brc1cccc(-c2cn[nH]c2)c1.Cc1cc(Cn2cc(-c3cccc(Br)c3)cn2)n(C)n1.
What is the InChIKey of 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is GOPWZMVTTQXCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4.C9H7BrN2/c1-11-6-15(19(2)18-11)10-20-9-13(8-17-20)12-4-3-5-14(16)7-12;10-9-3-1-2-7(4-9)8-5-11-12-6-8/h3-9H,10H2,1-2H3;1-6H,(H,11,12).
What are the key properties of 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 554.29 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 158319119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).