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

C25H26F3N5O3 — CID 129030657

IUPAC4-[1-[[1-[[4-(dimethylamino)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(Cc1ccc(N(C)C)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26F3N5O3/c1-15(17-6-8-18(9-7-17)24(35)36)29-22(34)20-21(25(26,27)28)30-33-13-12-32(23(20)33)14-16-4-10-19(11-5-16)31(2)3/h4-11,15H,12-14H2,1-3H3,(H,29,34)(H,35,36)
InChIKeyHLHDTLYPYQLBIJ-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.18
Rot. Bonds7

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

4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030657) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID129030657
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name4-[1-[[1-[[4-(dimethylamino)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(Cc1ccc(N(C)C)cc1)CC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H26F3N5O3/c1-15(17-6-8-18(9-7-17)24(35)36)29-22(34)20-21(25(26,27)28)30-33-13-12-32(23(20)33)14-16-4-10-19(11-5-16)31(2)3/h4-11,15H,12-14H2,1-3H3,(H,29,34)(H,35,36)
InChIKeyHLHDTLYPYQLBIJ-UHFFFAOYSA-N
XLogP4.18
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030657) is 4-[1-[[1-[[4-(dimethylamino)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-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[1-[[4-(dimethylamino)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(Cc1ccc(N(C)C)cc1)CC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is HLHDTLYPYQLBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-15(17-6-8-18(9-7-17)24(35)36)29-22(34)20-21(25(26,27)28)30-33-13-12-32(23(20)33)14-16-4-10-19(11-5-16)31(2)3/h4-11,15H,12-14H2,1-3H3,(H,29,34)(H,35,36).
What are the key properties of 4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 501.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).