2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid

C13H13ClN2O3 — CID 55179546

IUPAC2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCn1cc(Cl)cn1
InChIInChI=1S/C13H13ClN2O3/c14-10-8-15-16(9-10)6-3-7-19-12-5-2-1-4-11(12)13(17)18/h1-2,4-5,8-9H,3,6-7H2,(H,17,18)
InChIKeyBPCMTVIZQWOCCD-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.70
Rot. Bonds6

About 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid

2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid (PubChem CID 55179546) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
PubChem CID55179546
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCCn1cc(Cl)cn1
InChIInChI=1S/C13H13ClN2O3/c14-10-8-15-16(9-10)6-3-7-19-12-5-2-1-4-11(12)13(17)18/h1-2,4-5,8-9H,3,6-7H2,(H,17,18)
InChIKeyBPCMTVIZQWOCCD-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.70
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-(4-chloropyrazol-1-yl)propoxy]aniline
CID 54909442
2-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
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2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid
CID 116800060
2-[2-[4-(dimethylsulfamoyl)pyrazol-1-yl]ethoxy]benzoic acid
CID 138001967
1-[2-(2-bromophenoxy)ethyl]-4-chloropyrazole
CID 169336743
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2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
4-chloro-1-[2-(2-pyrrolidin-1-ylphenoxy)ethyl]pyrazole
CID 168514051
N-[3-(4-chloropyrazol-1-yl)propyl]-2,3-dimethoxybenzamide
CID 4777497
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
2-(3-carboxypropoxy)benzoic acid
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CID 67413317

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid?
The IUPAC name of 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid (CID 55179546) is 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid.
What is the SMILES notation for 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid?
The canonical SMILES for 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid is O=C(O)c1ccccc1OCCCn1cc(Cl)cn1.
What is the InChIKey of 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid?
The InChIKey is BPCMTVIZQWOCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-10-8-15-16(9-10)6-3-7-19-12-5-2-1-4-11(12)13(17)18/h1-2,4-5,8-9H,3,6-7H2,(H,17,18).
What are the key properties of 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid?
2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid has a molecular weight of 280.71 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid is sourced from PubChem (CID 55179546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).