2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C24H22ClF4N3O3 — CID 58071653

IUPAC2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H22ClF4N3O3/c1-3-20-16(11-22(33)34)21(4-2)32(31-20)12-14-6-5-13(9-19(14)26)23(35)30-15-7-8-18(25)17(10-15)24(27,28)29/h5-10H,3-4,11-12H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyCLHLHVWTKVWUNR-UHFFFAOYSA-N
MW511.90 g/mol
LogP5.75
Rot. Bonds8

About 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071653) has the molecular formula C24H22ClF4N3O3 and a molecular weight of 511.90 g/mol. Its IUPAC name is 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071653
Molecular FormulaC24H22ClF4N3O3
Molecular Weight511.90 g/mol
Exact Mass511.13
IUPAC Name2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C24H22ClF4N3O3/c1-3-20-16(11-22(33)34)21(4-2)32(31-20)12-14-6-5-13(9-19(14)26)23(35)30-15-7-8-18(25)17(10-15)24(27,28)29/h5-10H,3-4,11-12H2,1-2H3,(H,30,35)(H,33,34)
InChIKeyCLHLHVWTKVWUNR-UHFFFAOYSA-N
XLogP5.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.90
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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-[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
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071768
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[5-Ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071777
2-[5-Cyclopropyl-3-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071793

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071653) is 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is CLHLHVWTKVWUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N3O3/c1-3-20-16(11-22(33)34)21(4-2)32(31-20)12-14-6-5-13(9-19(14)26)23(35)30-15-7-8-18(25)17(10-15)24(27,28)29/h5-10H,3-4,11-12H2,1-2H3,(H,30,35)(H,33,34).
What are the key properties of 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 511.90 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).