2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol

C24H29Br2N3O4 — CID 138006209

IUPAC2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol
SMILESCOc1cc(CN(Cc2cc(Br)c(O)c(OC)c2)c2cnn(CC(C)C)c2C)cc(Br)c1O
InChIInChI=1S/C24H29Br2N3O4/c1-14(2)11-29-15(3)20(10-27-29)28(12-16-6-18(25)23(30)21(8-16)32-4)13-17-7-19(26)24(31)22(9-17)33-5/h6-10,14,30-31H,11-13H2,1-5H3
InChIKeyUWKVVVMDTGWDGD-UHFFFAOYSA-N
MW583.32 g/mol
LogP6.01
Rot. Bonds9

About 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol

2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol (PubChem CID 138006209) has the molecular formula C24H29Br2N3O4 and a molecular weight of 583.32 g/mol. Its IUPAC name is 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol
PubChem CID138006209
Molecular FormulaC24H29Br2N3O4
Molecular Weight583.32 g/mol
Exact Mass581.05
IUPAC Name2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol
SMILESCOc1cc(CN(Cc2cc(Br)c(O)c(OC)c2)c2cnn(CC(C)C)c2C)cc(Br)c1O
InChIInChI=1S/C24H29Br2N3O4/c1-14(2)11-29-15(3)20(10-27-29)28(12-16-6-18(25)23(30)21(8-16)32-4)13-17-7-19(26)24(31)22(9-17)33-5/h6-10,14,30-31H,11-13H2,1-5H3
InChIKeyUWKVVVMDTGWDGD-UHFFFAOYSA-N
XLogP6.01
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.32
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol with MolForge

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Related Compounds

2-bromo-6-methoxy-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenol
CID 82966035
2-bromo-6-methoxy-4-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenol
CID 82982146
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982114
2-bromo-6-methoxy-4-[(2-methylpropoxyamino)methyl]phenol
CID 82709629
2-bromo-4-[[2-(dimethylamino)ethyl-propylamino]methyl]-6-methoxyphenol
CID 82978596
2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol
CID 82958995
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 4867818
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 82957351
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol (CID 138006209) is 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol is COc1cc(CN(Cc2cc(Br)c(O)c(OC)c2)c2cnn(CC(C)C)c2C)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol?
The InChIKey is UWKVVVMDTGWDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Br2N3O4/c1-14(2)11-29-15(3)20(10-27-29)28(12-16-6-18(25)23(30)21(8-16)32-4)13-17-7-19(26)24(31)22(9-17)33-5/h6-10,14,30-31H,11-13H2,1-5H3.
What are the key properties of 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol?
2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol has a molecular weight of 583.32 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 138006209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).