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

C24H25ClN4O3 — CID 159887178

IUPAC4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(CN2CCn3nc(C)c(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)ccc1Cl
InChIInChI=1S/C24H25ClN4O3/c1-14-12-17(4-9-20(14)25)13-28-10-11-29-23(28)21(16(3)27-29)22(30)26-15(2)18-5-7-19(8-6-18)24(31)32/h4-9,12,15H,10-11,13H2,1-3H3,(H,26,30)(H,31,32)/t15-/m0/s1
InChIKeyXZVVEBRBUFVXOL-HNNXBMFYSA-N
MW452.94 g/mol
LogP4.36
Rot. Bonds6

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

4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 159887178) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID159887178
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(CN2CCn3nc(C)c(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)ccc1Cl
InChIInChI=1S/C24H25ClN4O3/c1-14-12-17(4-9-20(14)25)13-28-10-11-29-23(28)21(16(3)27-29)22(30)26-15(2)18-5-7-19(8-6-18)24(31)32/h4-9,12,15H,10-11,13H2,1-3H3,(H,26,30)(H,31,32)/t15-/m0/s1
InChIKeyXZVVEBRBUFVXOL-HNNXBMFYSA-N
XLogP4.36
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 159887178) is 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is Cc1cc(CN2CCn3nc(C)c(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)ccc1Cl.
What is the InChIKey of 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is XZVVEBRBUFVXOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-14-12-17(4-9-20(14)25)13-28-10-11-29-23(28)21(16(3)27-29)22(30)26-15(2)18-5-7-19(8-6-18)24(31)32/h4-9,12,15H,10-11,13H2,1-3H3,(H,26,30)(H,31,32)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 452.94 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[(4-chloro-3-methylphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 159887178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).