3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid

C15H17IN2O3 — CID 139507733

IUPAC3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid
SMILESCc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1I
InChIInChI=1S/C15H17IN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYIHLIKDDODFOPL-UHFFFAOYSA-N
MW400.22 g/mol
LogP3.34
Rot. Bonds6

About 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid

3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid (PubChem CID 139507733) has the molecular formula C15H17IN2O3 and a molecular weight of 400.22 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid.

Molecular Properties

Compound Name3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid
PubChem CID139507733
Molecular FormulaC15H17IN2O3
Molecular Weight400.22 g/mol
Exact Mass400.03
IUPAC Name3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid
SMILESCc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1I
InChIInChI=1S/C15H17IN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYIHLIKDDODFOPL-UHFFFAOYSA-N
XLogP3.34
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acoramidis
CID 71464713
3-(3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1399024
3-(3-(3,5-Dimethyl-1H-pyrazol-4-yl)-propoxy)-4-fluoro-benzoic acid methyl ester
CID 90235879
3-(4-Methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 1085887
5-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 3159737
3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3161252
Acoramidis Hydrochloride
CID 135307127
methyl 3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 2042513
5-Methyl-4-(4-phenoxybenzyl)-1H-pyrazole-3-carboxylic acid
CID 71455286
methyl 3-(4-butoxyphenyl)-1H-pyrazole-5-carboxylate
CID 16654604
5-methyl-4-[(3-phenoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CID 71457069
5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
CID 71460746

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid?
The IUPAC name of 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid (CID 139507733) is 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid.
What is the SMILES notation for 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid?
The canonical SMILES for 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid is Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1I.
What is the InChIKey of 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid?
The InChIKey is YIHLIKDDODFOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid?
3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid has a molecular weight of 400.22 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]-4-iodobenzoic acid is sourced from PubChem (CID 139507733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).