1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid

C20H18ClFN2O3 — CID 69142809

IUPAC1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CCc1cc(Cl)ccc1OCc1ccccc1F
InChIInChI=1S/C20H18ClFN2O3/c1-13-10-18(20(25)26)23-24(13)9-8-14-11-16(21)6-7-19(14)27-12-15-4-2-3-5-17(15)22/h2-7,10-11H,8-9,12H2,1H3,(H,25,26)
InChIKeyCZYWRMVBAOTYKH-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.50
Rot. Bonds7

About 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid

1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 69142809) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID69142809
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CCc1cc(Cl)ccc1OCc1ccccc1F
InChIInChI=1S/C20H18ClFN2O3/c1-13-10-18(20(25)26)23-24(13)9-8-14-11-16(21)6-7-19(14)27-12-15-4-2-3-5-17(15)22/h2-7,10-11H,8-9,12H2,1H3,(H,25,26)
InChIKeyCZYWRMVBAOTYKH-UHFFFAOYSA-N
XLogP4.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid
CID 11495634
1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 71124177
3-[(5-chloro-2-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 103046281
2-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786241
[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69142055
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717120
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate;hydrochloride
CID 68910067

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid (CID 69142809) is 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1CCc1cc(Cl)ccc1OCc1ccccc1F.
What is the InChIKey of 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is CZYWRMVBAOTYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-13-10-18(20(25)26)23-24(13)9-8-14-11-16(21)6-7-19(14)27-12-15-4-2-3-5-17(15)22/h2-7,10-11H,8-9,12H2,1H3,(H,25,26).
What are the key properties of 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid?
1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 388.83 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 69142809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).