2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C24H20ClN3O4 — CID 90205285

IUPAC2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCCc2ccccc2)c1
InChIInChI=1S/C24H20ClN3O4/c25-20-7-6-19(21(15-20)31-13-10-17-4-2-1-3-5-17)16-32-23-9-12-27-28(23)22-14-18(24(29)30)8-11-26-22/h1-9,11-12,14-15H,10,13,16H2,(H,29,30)
InChIKeyPCOYROXRMXGBBL-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.82
Rot. Bonds9

About 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 90205285) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID90205285
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCCc2ccccc2)c1
InChIInChI=1S/C24H20ClN3O4/c25-20-7-6-19(21(15-20)31-13-10-17-4-2-1-3-5-17)16-32-23-9-12-27-28(23)22-14-18(24(29)30)8-11-26-22/h1-9,11-12,14-15H,10,13,16H2,(H,29,30)
InChIKeyPCOYROXRMXGBBL-UHFFFAOYSA-N
XLogP4.82
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205315
2-[5-[(3-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205608
2-[5-[(3-chloro-4-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205241
2-[5-[3-(4-fluorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 118126981
2-[5-[(3,4-difluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205226
2-[5-[[4-chloro-2-(cyclopropylmethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-phenylmethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(4-chloro-2-propoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;methyl 2-[5-[(3-chloro-4-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(4-ethyl-3-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[(2-fluoro-3,4-dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylate
CID 157078402
2-[5-[(2-butoxy-4-chlorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725595
2-[5-[[4-chloro-2-(1-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725633
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
2-[5-[[4-chloro-2-[2-(4-fluorophenyl)ethyl]phenyl]methoxy]pyrazol-1-yl]pyridine-4-carbonitrile
CID 86725614
2-(3-methyl-5-phenylmethoxypyrazol-1-yl)pyridine-4-carboxylic acid
CID 90205295
2-[5-[(2,4-difluorocyclohexa-1,3-dien-1-yl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 155486282

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 90205285) is 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCCc2ccccc2)c1.
What is the InChIKey of 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is PCOYROXRMXGBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c25-20-7-6-19(21(15-20)31-13-10-17-4-2-1-3-5-17)16-32-23-9-12-27-28(23)22-14-18(24(29)30)8-11-26-22/h1-9,11-12,14-15H,10,13,16H2,(H,29,30).
What are the key properties of 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 449.89 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-chloro-2-(2-phenylethoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90205285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).