2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid

C14H14BrClN2O3 — CID 115955859

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
SMILESCCc1nn(C)c(COc2c(Cl)cccc2C(=O)O)c1Br
InChIInChI=1S/C14H14BrClN2O3/c1-3-10-12(15)11(18(2)17-10)7-21-13-8(14(19)20)5-4-6-9(13)16/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyHPQLYMUWRKHQGR-UHFFFAOYSA-N
MW373.63 g/mol
LogP3.68
Rot. Bonds5

About 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid (PubChem CID 115955859) has the molecular formula C14H14BrClN2O3 and a molecular weight of 373.63 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
PubChem CID115955859
Molecular FormulaC14H14BrClN2O3
Molecular Weight373.63 g/mol
Exact Mass371.99
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid
SMILESCCc1nn(C)c(COc2c(Cl)cccc2C(=O)O)c1Br
InChIInChI=1S/C14H14BrClN2O3/c1-3-10-12(15)11(18(2)17-10)7-21-13-8(14(19)20)5-4-6-9(13)16/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKeyHPQLYMUWRKHQGR-UHFFFAOYSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzamide
CID 107873569
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-5-fluorobenzoic acid
CID 115297984
4-chloro-5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-3-ethyl-1-methylpyrazole
CID 115956601
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929
2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 107076819
1-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 115952558
3-chloro-2-(pyridin-4-ylmethoxy)benzoic acid
CID 112612042
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethanone
CID 114977887
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)ethanone
CID 114977949

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid (CID 115955859) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid is CCc1nn(C)c(COc2c(Cl)cccc2C(=O)O)c1Br.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid?
The InChIKey is HPQLYMUWRKHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O3/c1-3-10-12(15)11(18(2)17-10)7-21-13-8(14(19)20)5-4-6-9(13)16/h4-6H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid has a molecular weight of 373.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-chlorobenzoic acid is sourced from PubChem (CID 115955859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).