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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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).