2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid

C19H16BrClN2O3 — CID 23540643

IUPAC2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid
SMILESCCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(Br)c2)n1
InChIInChI=1S/C19H16BrClN2O3/c1-2-23-9-8-16(22-23)15-11-14(21)6-7-17(15)26-18(19(24)25)12-4-3-5-13(20)10-12/h3-11,18H,2H2,1H3,(H,24,25)
InChIKeyHTNWYRNMJXJORI-UHFFFAOYSA-N
MW435.71 g/mol
LogP5.19
Rot. Bonds6

About 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid

2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid (PubChem CID 23540643) has the molecular formula C19H16BrClN2O3 and a molecular weight of 435.71 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid
PubChem CID23540643
Molecular FormulaC19H16BrClN2O3
Molecular Weight435.71 g/mol
Exact Mass434.00
IUPAC Name2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid
SMILESCCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(Br)c2)n1
InChIInChI=1S/C19H16BrClN2O3/c1-2-23-9-8-16(22-23)15-11-14(21)6-7-17(15)26-18(19(24)25)12-4-3-5-13(20)10-12/h3-11,18H,2H2,1H3,(H,24,25)
InChIKeyHTNWYRNMJXJORI-UHFFFAOYSA-N
XLogP5.19
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.71
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-2-(1-ethylpyrazol-3-yl)phenoxy]-2-phenylacetic acid
CID 23540652
tris(2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid);methane
CID 160828004
2-[4-chloro-2-[1-ethyl-5-[(3E)-hexa-1,3,5-trien-3-yl]pyrazol-3-yl]phenoxy]-2-phenylacetic acid
CID 142810968
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
CID 162248960
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-[2-(1,7a-dihydrobenzotriazol-2-yl)-4-chlorophenoxy]-2-(3-bromophenyl)acetic acid
CID 142810978
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540518
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540680

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid (CID 23540643) is 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid is CCn1ccc(-c2cc(Cl)ccc2OC(C(=O)O)c2cccc(Br)c2)n1.
What is the InChIKey of 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid?
The InChIKey is HTNWYRNMJXJORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O3/c1-2-23-9-8-16(22-23)15-11-14(21)6-7-17(15)26-18(19(24)25)12-4-3-5-13(20)10-12/h3-11,18H,2H2,1H3,(H,24,25).
What are the key properties of 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid?
2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid has a molecular weight of 435.71 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[4-chloro-2-(1-ethylpyrazol-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 23540643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).