4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole

C12H12BrClN2O — CID 116856682

IUPAC4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole
SMILESCOc1c(C)cc(Cl)cc1-c1n[nH]c(C)c1Br
InChIInChI=1S/C12H12BrClN2O/c1-6-4-8(14)5-9(12(6)17-3)11-10(13)7(2)15-16-11/h4-5H,1-3H3,(H,15,16)
InChIKeyXAYDKCUBBKCGCA-UHFFFAOYSA-N
MW315.60 g/mol
LogP4.12
Rot. Bonds2

About 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole

4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole (PubChem CID 116856682) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole
PubChem CID116856682
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole
SMILESCOc1c(C)cc(Cl)cc1-c1n[nH]c(C)c1Br
InChIInChI=1S/C12H12BrClN2O/c1-6-4-8(14)5-9(12(6)17-3)11-10(13)7(2)15-16-11/h4-5H,1-3H3,(H,15,16)
InChIKeyXAYDKCUBBKCGCA-UHFFFAOYSA-N
XLogP4.12
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-chloro-2-methoxy-3-methylphenyl)-1H-pyrazole
CID 116869044
5-(5-chloro-2-methoxy-3-methylphenyl)-4-iodo-1H-pyrazol-3-amine
CID 3570755
2-[3-(5-chloro-2-methoxy-3-methylphenyl)-1H-pyrazol-5-yl]ethanamine
CID 82486872
6-(5-chloro-2-methoxy-3-methylphenyl)-1,2,4-triazin-5-amine
CID 116823026
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methyl-1,3-thiazole
CID 116967848
2-(bromomethyl)-4-(5-chloro-2-methoxy-3-methylphenyl)-1,3-thiazole
CID 116970319
5-bromo-4-(3,5-dichloro-2-methoxyphenyl)-2-methyl-1H-imidazole
CID 84610428
[6-(5-chloro-2-methoxy-3-methylphenyl)pyridazin-3-yl]methanamine
CID 82303524
3-(2,5-dimethoxy-3,4-dimethylphenyl)-5-methyl-1H-pyrazol-4-amine
CID 116826861
4-(5-chloro-2-methoxy-3-methylphenyl)-2-ethyltriazole
CID 167276473
[5-(5-chloro-2-methoxy-3-methylphenyl)-1H-imidazol-2-yl]methanethiol
CID 116879196
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole?
The IUPAC name of 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole (CID 116856682) is 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole.
What is the SMILES notation for 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole?
The canonical SMILES for 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole is COc1c(C)cc(Cl)cc1-c1n[nH]c(C)c1Br.
What is the InChIKey of 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole?
The InChIKey is XAYDKCUBBKCGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-6-4-8(14)5-9(12(6)17-3)11-10(13)7(2)15-16-11/h4-5H,1-3H3,(H,15,16).
What are the key properties of 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole?
4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole has a molecular weight of 315.60 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(5-chloro-2-methoxy-3-methylphenyl)-5-methyl-1H-pyrazole is sourced from PubChem (CID 116856682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).