4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid

C23H20Cl2F3N3O3 — CID 147464196

IUPAC4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H](C)NC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)nn(C)c1C(F)(F)F
InChIInChI=1S/C23H20Cl2F3N3O3/c1-11-8-14(22(33)34)5-6-15(11)12(2)29-21(32)19-18(30-31(3)20(19)23(26,27)28)10-13-4-7-16(24)17(25)9-13/h4-9,12H,10H2,1-3H3,(H,29,32)(H,33,34)/t12-/m0/s1
InChIKeyFAMYJXKPFMOLEN-LBPRGKRZSA-N
MW514.33 g/mol
LogP5.83
Rot. Bonds6

About 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid

4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid (PubChem CID 147464196) has the molecular formula C23H20Cl2F3N3O3 and a molecular weight of 514.33 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid
PubChem CID147464196
Molecular FormulaC23H20Cl2F3N3O3
Molecular Weight514.33 g/mol
Exact Mass513.08
IUPAC Name4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H](C)NC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)nn(C)c1C(F)(F)F
InChIInChI=1S/C23H20Cl2F3N3O3/c1-11-8-14(22(33)34)5-6-15(11)12(2)29-21(32)19-18(30-31(3)20(19)23(26,27)28)10-13-4-7-16(24)17(25)9-13/h4-9,12H,10H2,1-3H3,(H,29,32)(H,33,34)/t12-/m0/s1
InChIKeyFAMYJXKPFMOLEN-LBPRGKRZSA-N
XLogP5.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.33
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-propyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-fluorobenzoic acid
CID 162602191
4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid
CID 147128874
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
4-[(1S)-1-[[1-[(3,4-dichlorophenyl)methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
CID 129030886
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
ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 88925181
3,4-dichloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]benzamide
CID 46485734
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 133220345
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 162565796
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-methylbenzamide
CID 61249263
3-(3,4-dichlorophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]propanamide
CID 100597681
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid (CID 147464196) is 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1[C@H](C)NC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)nn(C)c1C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid?
The InChIKey is FAMYJXKPFMOLEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O3/c1-11-8-14(22(33)34)5-6-15(11)12(2)29-21(32)19-18(30-31(3)20(19)23(26,27)28)10-13-4-7-16(24)17(25)9-13/h4-9,12H,10H2,1-3H3,(H,29,32)(H,33,34)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid?
4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid has a molecular weight of 514.33 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid is sourced from PubChem (CID 147464196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).