4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid

C29H27BrN2O5 — CID 110166485

IUPAC4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1-c1nn(CCc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)O
InChIInChI=1S/C29H27BrN2O5/c1-2-37-25-18-21(29(35)36)10-13-23(25)27-24(14-15-26(33)34)28(20-8-11-22(30)12-9-20)32(31-27)17-16-19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3,(H,33,34)(H,35,36)
InChIKeyMAAUAURZOJNEJS-UHFFFAOYSA-N
MW563.45 g/mol
LogP6.34
Rot. Bonds11

About 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid

4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid (PubChem CID 110166485) has the molecular formula C29H27BrN2O5 and a molecular weight of 563.45 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid
PubChem CID110166485
Molecular FormulaC29H27BrN2O5
Molecular Weight563.45 g/mol
Exact Mass562.11
IUPAC Name4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)ccc1-c1nn(CCc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)O
InChIInChI=1S/C29H27BrN2O5/c1-2-37-25-18-21(29(35)36)10-13-23(25)27-24(14-15-26(33)34)28(20-8-11-22(30)12-9-20)32(31-27)17-16-19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3,(H,33,34)(H,35,36)
InChIKeyMAAUAURZOJNEJS-UHFFFAOYSA-N
XLogP6.34
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.45
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[5-(3-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-propoxyphenyl]propanoic acid
CID 110166209
3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid
CID 110077623
2-[2-[5-(2-ethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
CID 110161590
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
4-[4-(4-carboxyphenyl)-2,5-diethoxyphenyl]benzoic acid
CID 122385640
4-ethoxy-1-methyl-5-[1-(2-phenylethyl)indazol-6-yl]pyridin-2-one
CID 175601464
4-bromo-N-[2,5-diethoxy-4-(3-phenylpropanoylamino)phenyl]benzamide
CID 23800683
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
2-[(5-bromo-2-ethoxyphenyl)methyl]indazole-5-carboxylic acid
CID 137397526
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796
4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
CID 129457366

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid?
The IUPAC name of 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid (CID 110166485) is 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid.
What is the SMILES notation for 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid?
The canonical SMILES for 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid is CCOc1cc(C(=O)O)ccc1-c1nn(CCc2ccccc2)c(-c2ccc(Br)cc2)c1CCC(=O)O.
What is the InChIKey of 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid?
The InChIKey is MAAUAURZOJNEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O5/c1-2-37-25-18-21(29(35)36)10-13-23(25)27-24(14-15-26(33)34)28(20-8-11-22(30)12-9-20)32(31-27)17-16-19-6-4-3-5-7-19/h3-13,18H,2,14-17H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid?
4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid has a molecular weight of 563.45 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-4-(2-carboxyethyl)-1-(2-phenylethyl)pyrazol-3-yl]-3-ethoxybenzoic acid is sourced from PubChem (CID 110166485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).