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

C24H23F3N4O3 — CID 129030666

IUPAC4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccccc1CN1CCn2nc(C(F)(F)F)c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c21
InChIInChI=1S/C24H23F3N4O3/c1-14-5-3-4-6-18(14)13-30-11-12-31-22(30)19(20(29-31)24(25,26)27)21(32)28-15(2)16-7-9-17(10-8-16)23(33)34/h3-10,15H,11-13H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyRSKIBDQHGSLIQR-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.42
Rot. Bonds6

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

4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030666) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030666
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccccc1CN1CCn2nc(C(F)(F)F)c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c21
InChIInChI=1S/C24H23F3N4O3/c1-14-5-3-4-6-18(14)13-30-11-12-31-22(30)19(20(29-31)24(25,26)27)21(32)28-15(2)16-7-9-17(10-8-16)23(33)34/h3-10,15H,11-13H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyRSKIBDQHGSLIQR-UHFFFAOYSA-N
XLogP4.42
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030666) is 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is Cc1ccccc1CN1CCn2nc(C(F)(F)F)c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c21.
What is the InChIKey of 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is RSKIBDQHGSLIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14-5-3-4-6-18(14)13-30-11-12-31-22(30)19(20(29-31)24(25,26)27)21(32)28-15(2)16-7-9-17(10-8-16)23(33)34/h3-10,15H,11-13H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 472.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[(2-methylphenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).