2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid

C19H22N2O4 — CID 118886562

IUPAC2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
SMILESC#CCCOc1ccc(OCCCc2c(C)n[nH]c2C)cc1C(=O)O
InChIInChI=1S/C19H22N2O4/c1-4-5-10-25-18-9-8-15(12-17(18)19(22)23)24-11-6-7-16-13(2)20-21-14(16)3/h1,8-9,12H,5-7,10-11H2,2-3H3,(H,20,21)(H,22,23)
InChIKeySZIMDNFHJHOZEE-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.14
Rot. Bonds9

About 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid

2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid (PubChem CID 118886562) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
PubChem CID118886562
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
SMILESC#CCCOc1ccc(OCCCc2c(C)n[nH]c2C)cc1C(=O)O
InChIInChI=1S/C19H22N2O4/c1-4-5-10-25-18-9-8-15(12-17(18)19(22)23)24-11-6-7-16-13(2)20-21-14(16)3/h1,8-9,12H,5-7,10-11H2,2-3H3,(H,20,21)(H,22,23)
InChIKeySZIMDNFHJHOZEE-UHFFFAOYSA-N
XLogP3.14
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-ynoxy-5-methylbenzoic acid
CID 61379839
2,5-didodecoxybenzoic acid
CID 168826367
3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole
CID 2057791
1-(2-but-3-ynoxy-5-methylphenyl)ethanone
CID 43504869
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
2-butoxy-5-methoxybenzoic acid
CID 43213162
2-(3-hydroxypropoxy)-5-methoxybenzoic acid
CID 60693366
4-[2-(3-methoxyphenoxy)ethyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 11948795
5-(carboxymethoxy)-2-[2-(carboxymethoxy)ethoxy]benzoic acid
CID 59205623
2,5-bis(2,2,2-tribromoethoxy)benzoic acid
CID 23054238
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-phenoxypropanamide
CID 110717126

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
The IUPAC name of 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid (CID 118886562) is 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
The canonical SMILES for 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid is C#CCCOc1ccc(OCCCc2c(C)n[nH]c2C)cc1C(=O)O.
What is the InChIKey of 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
The InChIKey is SZIMDNFHJHOZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-5-10-25-18-9-8-15(12-17(18)19(22)23)24-11-6-7-16-13(2)20-21-14(16)3/h1,8-9,12H,5-7,10-11H2,2-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid?
2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid is sourced from PubChem (CID 118886562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).