2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid

C16H20N2O3 — CID 63072882

IUPAC2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid
SMILESCc1nn(CCCOc2ccccc2C(=O)O)c(C)c1C
InChIInChI=1S/C16H20N2O3/c1-11-12(2)17-18(13(11)3)9-6-10-21-15-8-5-4-7-14(15)16(19)20/h4-5,7-8H,6,9-10H2,1-3H3,(H,19,20)
InChIKeyRRIBWNKQLTUFSP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.98
Rot. Bonds6

About 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid

2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid (PubChem CID 63072882) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid
PubChem CID63072882
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid
SMILESCc1nn(CCCOc2ccccc2C(=O)O)c(C)c1C
InChIInChI=1S/C16H20N2O3/c1-11-12(2)17-18(13(11)3)9-6-10-21-15-8-5-4-7-14(15)16(19)20/h4-5,7-8H,6,9-10H2,1-3H3,(H,19,20)
InChIKeyRRIBWNKQLTUFSP-UHFFFAOYSA-N
XLogP2.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine
CID 61225953
2-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]benzoic acid
CID 43532474
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 55180313
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[3-(2,6-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 22682087
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid?
The IUPAC name of 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid (CID 63072882) is 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid is Cc1nn(CCCOc2ccccc2C(=O)O)c(C)c1C.
What is the InChIKey of 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid?
The InChIKey is RRIBWNKQLTUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-12(2)17-18(13(11)3)9-6-10-21-15-8-5-4-7-14(15)16(19)20/h4-5,7-8H,6,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid?
2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 63072882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).