4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C22H18ClF3N4O3 — CID 129030918

IUPAC4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(c1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClF3N4O3/c1-12(13-2-4-14(5-3-13)21(32)33)27-19(31)17-18(22(24,25)26)28-30-11-10-29(20(17)30)16-8-6-15(23)7-9-16/h2-9,12H,10-11H2,1H3,(H,27,31)(H,32,33)
InChIKeyPNZXXUZZFXINDZ-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.90
Rot. Bonds5

About 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030918) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030918
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(c1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18ClF3N4O3/c1-12(13-2-4-14(5-3-13)21(32)33)27-19(31)17-18(22(24,25)26)28-30-11-10-29(20(17)30)16-8-6-15(23)7-9-16/h2-9,12H,10-11H2,1H3,(H,27,31)(H,32,33)
InChIKeyPNZXXUZZFXINDZ-UHFFFAOYSA-N
XLogP4.90
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]phenyl]acetic acid
CID 129030693
4-[(1S)-1-[[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030839
4-[(1S)-1-[[1-[[3-(3-fluoropropyl)-5-(trifluoromethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030913
methyl 4-[(1S)-1-[[1-[(4-ethylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047381
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 129047256
4-[1-[[1-(3-Chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-1-oxopropan-2-yl]-2-fluorobenzoic acid
CID 70816555
4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030655
4-[1-[[1-[[4-(Bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030656
4-[1-[[1-[[4-(Dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030657
2-fluoro-4-[(1S)-1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030660
4-[(1R)-2-hydroxy-1-[[6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030661
2-Fluoro-4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030663

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030918) is 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(c1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is PNZXXUZZFXINDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-12(13-2-4-14(5-3-13)21(32)33)27-19(31)17-18(22(24,25)26)28-30-11-10-29(20(17)30)16-8-6-15(23)7-9-16/h2-9,12H,10-11H2,1H3,(H,27,31)(H,32,33).
What are the key properties of 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 478.86 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(4-chlorophenyl)-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).