2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H20ClF3N2O3 — CID 58071751

IUPAC2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H20ClF3N2O3/c1-13-18(10-21(29)30)14(2)28(27-13)11-15-3-6-17(7-4-15)31-12-16-5-8-20(23)19(9-16)22(24,25)26/h3-9H,10-12H2,1-2H3,(H,29,30)
InChIKeyKVPIOXRINRSHQO-UHFFFAOYSA-N
MW452.86 g/mol
LogP5.43
Rot. Bonds7

About 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071751) has the molecular formula C22H20ClF3N2O3 and a molecular weight of 452.86 g/mol. Its IUPAC name is 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071751
Molecular FormulaC22H20ClF3N2O3
Molecular Weight452.86 g/mol
Exact Mass452.11
IUPAC Name2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C22H20ClF3N2O3/c1-13-18(10-21(29)30)14(2)28(27-13)11-15-3-6-17(7-4-15)31-12-16-5-8-20(23)19(9-16)22(24,25)26/h3-9H,10-12H2,1-2H3,(H,29,30)
InChIKeyKVPIOXRINRSHQO-UHFFFAOYSA-N
XLogP5.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.86
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

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Related Compounds

1-[[2-[(2,4-Dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257814
1-[[2-[(2,4-Dichlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11281276
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanoic acid
CID 57395027
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071837
2-[1-[[4-[[4-Methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071676
2-[1-[[4-[[3-Chloro-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071712
2-[1-[[4-[(3,4-Dichlorophenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071716
2-[1-[[4-[(4-Chloro-2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071740
2-[3,5-Dimethyl-1-[[4-(1-phenoxyethyl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071750
2-[3,5-Diethyl-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071753
2-[3,5-Dimethyl-1-[(4-phenylmethoxyphenyl)methyl]pyrazol-4-yl]acetic acid
CID 58071755
2-[3,5-Diethyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071763

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071751) is 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(OCc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is KVPIOXRINRSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O3/c1-13-18(10-21(29)30)14(2)28(27-13)11-15-3-6-17(7-4-15)31-12-16-5-8-20(23)19(9-16)22(24,25)26/h3-9H,10-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 452.86 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).