2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

C23H22F3N3O3 — CID 58071777

IUPAC2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1c(CC(=O)O)c(C)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H22F3N3O3/c1-3-20-19(12-21(30)31)14(2)28-29(20)13-15-4-10-18(11-5-15)27-22(32)16-6-8-17(9-7-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyRHGCMIOOGCINQD-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.70
Rot. Bonds7

About 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid

2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071777) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071777
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1c(CC(=O)O)c(C)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H22F3N3O3/c1-3-20-19(12-21(30)31)14(2)28-29(20)13-15-4-10-18(11-5-15)27-22(32)16-6-8-17(9-7-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyRHGCMIOOGCINQD-UHFFFAOYSA-N
XLogP4.70
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
N-hydroxy-4-[2-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 145967698
N-hydroxy-4-[[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]methyl]benzamide
CID 145967832
N-hydroxy-4-[[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzamide
CID 145969996
N-hydroxy-4-[2-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 145989487
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071653
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661
2-[1-[[2-chloro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071672
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071777) is 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1c(CC(=O)O)c(C)nn1Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is RHGCMIOOGCINQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-3-20-19(12-21(30)31)14(2)28-29(20)13-15-4-10-18(11-5-15)27-22(32)16-6-8-17(9-7-16)23(24,25)26/h4-11H,3,12-13H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 445.44 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).