2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

C37H31F5N6O7 — CID 162014029

IUPAC2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCC(C)COc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20FN3O4.C17H11F4N3O3/c1-13(2)11-27-17-10-16(21)4-3-15(17)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;18-13-2-1-10(7-12(13)17(19,20)21)9-27-15-4-6-23-24(15)14-8-11(16(25)26)3-5-22-14/h3-10,13H,11-12H2,1-2H3,(H,25,26);1-8H,9H2,(H,25,26)
InChIKeyYTWAFSOEFCWWJI-UHFFFAOYSA-N
MW766.68 g/mol
LogP7.42
Rot. Bonds13

About 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid

2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 162014029) has the molecular formula C37H31F5N6O7 and a molecular weight of 766.68 g/mol. Its IUPAC name is 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
PubChem CID162014029
Molecular FormulaC37H31F5N6O7
Molecular Weight766.68 g/mol
Exact Mass766.22
IUPAC Name2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
SMILESCC(C)COc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H20FN3O4.C17H11F4N3O3/c1-13(2)11-27-17-10-16(21)4-3-15(17)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;18-13-2-1-10(7-12(13)17(19,20)21)9-27-15-4-6-23-24(15)14-8-11(16(25)26)3-5-22-14/h3-10,13H,11-12H2,1-2H3,(H,25,26);1-8H,9H2,(H,25,26)
InChIKeyYTWAFSOEFCWWJI-UHFFFAOYSA-N
XLogP7.42
TPSA163.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.68
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[5-[(4-Fluorophenyl)methoxy]-4-(2-hydroxyethyl)pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205053
2-(4-[2-(Dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205353
2-(5-{[4-(trifluoromethyl)benzyl]oxy}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
CID 90204812
2-(5-((4-Methoxybenzyl)oxy)-1H-pyrazol-1-yl)isonicotinic acid
CID 90204861
2-[5-[(4-Fluorophenyl)methoxy]-4-methylpyrazol-1-yl]pyridine-4-carboxylic acid
CID 90204893
2-{5-[(2-fluorobenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90204997
2-{5-[(3-fluorobenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90205376
2-{5-[(4-fluorobenzyl)oxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid
CID 90205425
2-[5-[(4-Chloro-2-phenylmethoxyphenyl)methoxy] pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205426
2-[4-Ethyl-5-[(4-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205719
2-[5-[1-(4-Fluorophenyl)ethoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90211058
2-[5-[(3-Fluoro-4-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725572

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (CID 162014029) is 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is CC(C)COc1cc(F)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1.O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is YTWAFSOEFCWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4.C17H11F4N3O3/c1-13(2)11-27-17-10-16(21)4-3-15(17)12-28-19-6-8-23-24(19)18-9-14(20(25)26)5-7-22-18;18-13-2-1-10(7-12(13)17(19,20)21)9-27-15-4-6-23-24(15)14-8-11(16(25)26)3-5-22-14/h3-10,13H,11-12H2,1-2H3,(H,25,26);1-8H,9H2,(H,25,26).
What are the key properties of 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid?
2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 766.68 g/mol, XLogP of 7.42, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-fluoro-2-(2-methylpropoxy)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 162014029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).