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

C24H23F3N4O4 — CID 129030744

IUPAC4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CO)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H23F3N4O4/c1-14(17-5-7-18(8-6-17)23(34)35)28-21(33)19-20(24(25,26)27)29-31-10-9-30(22(19)31)12-15-3-2-4-16(11-15)13-32/h2-8,11,14,32H,9-10,12-13H2,1H3,(H,28,33)(H,34,35)
InChIKeyGTTRBJDFOLHIFF-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.60
Rot. Bonds7

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

4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030744) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030744
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(CO)c1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H23F3N4O4/c1-14(17-5-7-18(8-6-17)23(34)35)28-21(33)19-20(24(25,26)27)29-31-10-9-30(22(19)31)12-15-3-2-4-16(11-15)13-32/h2-8,11,14,32H,9-10,12-13H2,1H3,(H,28,33)(H,34,35)
InChIKeyGTTRBJDFOLHIFF-UHFFFAOYSA-N
XLogP3.60
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030744) is 4-[1-[[1-[[3-(hydroxymethyl)phenyl]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-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-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(Cc1cccc(CO)c1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is GTTRBJDFOLHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-14(17-5-7-18(8-6-17)23(34)35)28-21(33)19-20(24(25,26)27)29-31-10-9-30(22(19)31)12-15-3-2-4-16(11-15)13-32/h2-8,11,14,32H,9-10,12-13H2,1H3,(H,28,33)(H,34,35).
What are the key properties of 4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 488.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[[3-(hydroxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).