3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid

C14H15ClN2O3 — CID 102670232

IUPAC3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid
SMILESCc1nn(C)c(C)c1OCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClN2O3/c1-8-13(9(2)17(3)16-8)20-7-11-5-4-10(14(18)19)6-12(11)15/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyDMMVPJIHWLFFFK-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.97
Rot. Bonds4

About 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid

3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid (PubChem CID 102670232) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid
PubChem CID102670232
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid
SMILESCc1nn(C)c(C)c1OCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClN2O3/c1-8-13(9(2)17(3)16-8)20-7-11-5-4-10(14(18)19)6-12(11)15/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyDMMVPJIHWLFFFK-UHFFFAOYSA-N
XLogP2.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid
CID 107738508
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
CID 102670114
methyl 2-[4-[(2,5-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-5-yl]acetate
CID 18974404
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198
4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
CID 164792026

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid (CID 102670232) is 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid is Cc1nn(C)c(C)c1OCc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid?
The InChIKey is DMMVPJIHWLFFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-8-13(9(2)17(3)16-8)20-7-11-5-4-10(14(18)19)6-12(11)15/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid?
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 102670232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).