2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid

C19H17ClN2O3 — CID 68712683

IUPAC2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid
SMILESCc1nn(C)c(Oc2ccc(-c3ccccc3C(=O)O)cc2Cl)c1C
InChIInChI=1S/C19H17ClN2O3/c1-11-12(2)21-22(3)18(11)25-17-9-8-13(10-16(17)20)14-6-4-5-7-15(14)19(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyJMIHBTIRSLTBSD-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.85
Rot. Bonds4

About 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid

2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid (PubChem CID 68712683) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid
PubChem CID68712683
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid
SMILESCc1nn(C)c(Oc2ccc(-c3ccccc3C(=O)O)cc2Cl)c1C
InChIInChI=1S/C19H17ClN2O3/c1-11-12(2)21-22(3)18(11)25-17-9-8-13(10-16(17)20)14-6-4-5-7-15(14)19(23)24/h4-10H,1-3H3,(H,23,24)
InChIKeyJMIHBTIRSLTBSD-UHFFFAOYSA-N
XLogP4.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-chloro-3-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]-2-methylprop-2-enoic acid
CID 68712146
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111
(2S)-2-[4-chloro-2-(hydroxymethyl)-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 68709337
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
methyl (2S)-2-[2-chloro-4-ethyl-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoate
CID 91457448
6-(2-chlorophenyl)-2-methyl-3-oxopyridazine-4-carboxylic acid
CID 83588255
(2S)-2-[2-chloro-4-[(E)-methoxyiminomethyl]-5-(2,4,5-trimethylpyrazol-3-yl)oxyphenoxy]propanoic acid
CID 87545655
2-[3,5-bis(2-carboxyphenyl)phenyl]benzoic acid
CID 21428532
2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
CID 62696650

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid?
The IUPAC name of 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid (CID 68712683) is 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid.
What is the SMILES notation for 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid?
The canonical SMILES for 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid is Cc1nn(C)c(Oc2ccc(-c3ccccc3C(=O)O)cc2Cl)c1C.
What is the InChIKey of 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid?
The InChIKey is JMIHBTIRSLTBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-11-12(2)21-22(3)18(11)25-17-9-8-13(10-16(17)20)14-6-4-5-7-15(14)19(23)24/h4-10H,1-3H3,(H,23,24).
What are the key properties of 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid?
2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid has a molecular weight of 356.81 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2,4,5-trimethylpyrazol-3-yl)oxyphenyl]benzoic acid is sourced from PubChem (CID 68712683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).