2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C22H19ClF3N3O3 — CID 58071840

IUPAC2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C22H19ClF3N3O3/c1-12-18(10-20(30)31)13(2)29(28-12)11-15-5-8-17(9-19(15)23)27-21(32)14-3-6-16(7-4-14)22(24,25)26/h3-9H,10-11H2,1-2H3,(H,27,32)(H,30,31)
InChIKeySUXCLZDLHZTXGD-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.10
Rot. Bonds6

About 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071840) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071840
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C22H19ClF3N3O3/c1-12-18(10-20(30)31)13(2)29(28-12)11-15-5-8-17(9-19(15)23)27-21(32)14-3-6-16(7-4-14)22(24,25)26/h3-9H,10-11H2,1-2H3,(H,27,32)(H,30,31)
InChIKeySUXCLZDLHZTXGD-UHFFFAOYSA-N
XLogP5.10
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-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
N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 1303969
4-[4-[2-[(2-Chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]benzamide
CID 46887224
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-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-cyclopropyl-3-ethylpyrazol-4-yl]acetic acid
CID 58071671
2-[1-[[2-chloro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071672
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3-methyl-5-phenylpyrazol-4-yl]acetic acid
CID 58071728
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071731

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071840) is 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is SUXCLZDLHZTXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-12-18(10-20(30)31)13(2)29(28-12)11-15-5-8-17(9-19(15)23)27-21(32)14-3-6-16(7-4-14)22(24,25)26/h3-9H,10-11H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 465.86 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).