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

C16H19IN2O3 — CID 164792026

IUPAC4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
SMILESCc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1I
InChIInChI=1S/C16H19IN2O3/c1-10-13(11(2)19(3)18-10)5-4-8-22-15-9-12(16(20)21)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyGKMIVBFQSPMFAY-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.35
Rot. Bonds6

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

4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid (PubChem CID 164792026) has the molecular formula C16H19IN2O3 and a molecular weight of 414.24 g/mol. Its IUPAC name is 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
PubChem CID164792026
Molecular FormulaC16H19IN2O3
Molecular Weight414.24 g/mol
Exact Mass414.04
IUPAC Name4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid
SMILESCc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1I
InChIInChI=1S/C16H19IN2O3/c1-10-13(11(2)19(3)18-10)5-4-8-22-15-9-12(16(20)21)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,20,21)
InChIKeyGKMIVBFQSPMFAY-UHFFFAOYSA-N
XLogP3.35
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(3-imidazol-1-ylpropoxy)-4-iodobenzoic acid
CID 114103565
4-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 114103663
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-iodobenzoic acid
CID 114103458
4-iodo-3-[2-(trifluoromethylsulfanyl)ethoxy]benzoic acid
CID 114103493
4-hexoxy-3-iodobenzoic acid
CID 44828901
3-chloro-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102670232
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 43350860
4-iodo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79036409
3-[(3,5-dimethylphenyl)sulfonylamino]-4-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50767181
N-[2-(4-methylphenoxy)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 38449993
[2-(4-tert-butylphenyl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673283
4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
CID 119165575

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
The IUPAC name of 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid (CID 164792026) is 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid.
What is the SMILES notation for 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
The canonical SMILES for 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid is Cc1nn(C)c(C)c1CCCOc1cc(C(=O)O)ccc1I.
What is the InChIKey of 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
The InChIKey is GKMIVBFQSPMFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O3/c1-10-13(11(2)19(3)18-10)5-4-8-22-15-9-12(16(20)21)6-7-14(15)17/h6-7,9H,4-5,8H2,1-3H3,(H,20,21).
What are the key properties of 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid?
4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid has a molecular weight of 414.24 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-[3-(1,3,5-trimethylpyrazol-4-yl)propoxy]benzoic acid is sourced from PubChem (CID 164792026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).