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

C21H18Cl3N3O3 — CID 58071812

IUPAC2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C21H18Cl3N3O3/c1-11-16(9-20(28)29)12(2)27(26-11)10-14-3-5-15(8-18(14)23)25-21(30)13-4-6-17(22)19(24)7-13/h3-8H,9-10H2,1-2H3,(H,25,30)(H,28,29)
InChIKeySGUBOESPNYFZGG-UHFFFAOYSA-N
MW466.75 g/mol
LogP5.39
Rot. Bonds6

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

2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071812) has the molecular formula C21H18Cl3N3O3 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071812
Molecular FormulaC21H18Cl3N3O3
Molecular Weight466.75 g/mol
Exact Mass465.04
IUPAC Name2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)c(C)c1CC(=O)O
InChIInChI=1S/C21H18Cl3N3O3/c1-11-16(9-20(28)29)12(2)27(26-11)10-14-3-5-15(8-18(14)23)25-21(30)13-4-6-17(22)19(24)7-13/h3-8H,9-10H2,1-2H3,(H,25,30)(H,28,29)
InChIKeySGUBOESPNYFZGG-UHFFFAOYSA-N
XLogP5.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[[4-[(3,4-Dichlorophenyl)methoxycarbonylamino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 53346041
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-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
2-[1-[[4-[(4-Chlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071768
2-[1-[[2-Chloro-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071840
2-[1-[[4-[(3,4-Dichlorobenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071841
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-3-cyclopropyl-5-ethylpyrazol-4-yl]acetic acid
CID 58071850

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071812) is 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is SGUBOESPNYFZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O3/c1-11-16(9-20(28)29)12(2)27(26-11)10-14-3-5-15(8-18(14)23)25-21(30)13-4-6-17(22)19(24)7-13/h3-8H,9-10H2,1-2H3,(H,25,30)(H,28,29).
What are the key properties of 2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-chloro-4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 466.75 g/mol, XLogP of 5.39, 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-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).