4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol

C22H18BrN3O — CID 139405684

IUPAC4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(-c3ccc(Br)cc3)cc2)[nH]n1
InChIInChI=1S/C22H18BrN3O/c1-14-12-19(27)10-11-20(14)24-22-13-21(25-26-22)17-4-2-15(3-5-17)16-6-8-18(23)9-7-16/h2-13,27H,1H3,(H2,24,25,26)
InChIKeyDYXJYCNVOMWLFJ-UHFFFAOYSA-N
MW420.31 g/mol
LogP6.26
Rot. Bonds4

About 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol

4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol (PubChem CID 139405684) has the molecular formula C22H18BrN3O and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol.

Molecular Properties

Compound Name4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
PubChem CID139405684
Molecular FormulaC22H18BrN3O
Molecular Weight420.31 g/mol
Exact Mass419.06
IUPAC Name4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol
SMILESCc1cc(O)ccc1Nc1cc(-c2ccc(-c3ccc(Br)cc3)cc2)[nH]n1
InChIInChI=1S/C22H18BrN3O/c1-14-12-19(27)10-11-20(14)24-22-13-21(25-26-22)17-4-2-15(3-5-17)16-6-8-18(23)9-7-16/h2-13,27H,1H3,(H2,24,25,26)
InChIKeyDYXJYCNVOMWLFJ-UHFFFAOYSA-N
XLogP6.26
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(6-chloro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3-methylphenol
CID 139391743
3-methyl-4-[[5-(4-piperidin-1-ylphenyl)-1H-pyrazol-3-yl]amino]phenol
CID 175799385
4-[3-[5-(hydroxymethyl)-2-methylanilino]-1H-pyrazol-5-yl]phenol
CID 139405792
2-(dimethylamino)-N-[4-[[5-(3-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]amino]-3-methylphenyl]acetamide
CID 139391901
5-bromo-N-(4-bromo-2-methylphenyl)-4-methylpyridin-2-amine
CID 114870136
4-[[5-(4-bromophenyl)-1H-pyrazol-3-yl]amino]benzenesulfonamide
CID 6539616
N-[3-methyl-4-[[5-[4-(4-methylpyrazol-1-yl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]acetamide
CID 139405494
N-(2-methyl-4-nitrophenyl)-5-(4-pyrazol-1-ylphenyl)-1H-pyrazol-3-amine
CID 139392054
5-(4-hydroxy-2-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one
CID 135771764
N-(4-bromo-2-methylphenyl)-6-fluoropyrimidin-4-amine
CID 115416284
3-(1H-benzimidazol-2-yl)-1-N-[5-(4-bromophenyl)-1H-pyrazol-3-yl]benzene-1,2-diamine
CID 123583005
[4-[[5-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenyl]carbamic acid
CID 139391803

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
The IUPAC name of 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol (CID 139405684) is 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol.
What is the SMILES notation for 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
The canonical SMILES for 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol is Cc1cc(O)ccc1Nc1cc(-c2ccc(-c3ccc(Br)cc3)cc2)[nH]n1.
What is the InChIKey of 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
The InChIKey is DYXJYCNVOMWLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O/c1-14-12-19(27)10-11-20(14)24-22-13-21(25-26-22)17-4-2-15(3-5-17)16-6-8-18(23)9-7-16/h2-13,27H,1H3,(H2,24,25,26).
What are the key properties of 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol?
4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol has a molecular weight of 420.31 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(4-bromophenyl)phenyl]-1H-pyrazol-3-yl]amino]-3-methylphenol is sourced from PubChem (CID 139405684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).