3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid

C14H15ClN2O3 — CID 64773216

IUPAC3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
SMILESCC(C)n1ccc(COc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C14H15ClN2O3/c1-9(2)17-6-5-11(16-17)8-20-13-4-3-10(14(18)19)7-12(13)15/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyVYATWSSTRNUVRI-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.39
Rot. Bonds5

About 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid

3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid (PubChem CID 64773216) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
PubChem CID64773216
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
SMILESCC(C)n1ccc(COc2ccc(C(=O)O)cc2Cl)n1
InChIInChI=1S/C14H15ClN2O3/c1-9(2)17-6-5-11(16-17)8-20-13-4-3-10(14(18)19)7-12(13)15/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyVYATWSSTRNUVRI-UHFFFAOYSA-N
XLogP3.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanamine
CID 64773168
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid
CID 82827376
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzoic acid
CID 45293842
4-[(1-propan-2-ylpyrazol-3-yl)methoxy]thiophene-2-carboxylic acid
CID 66437561
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
(1S)-1-[4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 79000441
3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
5-bromo-2-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 64772330
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
N'-hydroxy-4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzenecarboximidamide
CID 107656724
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid (CID 64773216) is 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid is CC(C)n1ccc(COc2ccc(C(=O)O)cc2Cl)n1.
What is the InChIKey of 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid?
The InChIKey is VYATWSSTRNUVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-9(2)17-6-5-11(16-17)8-20-13-4-3-10(14(18)19)7-12(13)15/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid?
3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid has a molecular weight of 294.74 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 64773216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).