2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid

C25H27Cl2N3O3 — CID 90182032

IUPAC2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
SMILESCC(C)c1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C25H27Cl2N3O3/c1-14(2)23-19(12-22(31)32)24(15(3)4)30(29-23)13-16-5-8-18(9-6-16)28-25(33)17-7-10-20(26)21(27)11-17/h5-11,14-15H,12-13H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyGAWSNZGQKVQREN-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.36
Rot. Bonds8

About 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid (PubChem CID 90182032) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
PubChem CID90182032
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
SMILESCC(C)c1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C25H27Cl2N3O3/c1-14(2)23-19(12-22(31)32)24(15(3)4)30(29-23)13-16-5-8-18(9-6-16)28-25(33)17-7-10-20(26)21(27)11-17/h5-11,14-15H,12-13H2,1-4H3,(H,28,33)(H,31,32)
InChIKeyGAWSNZGQKVQREN-UHFFFAOYSA-N
XLogP6.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
2-[3,5-diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide
CID 126490111
2-[1-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3,5-diphenylpyrazol-4-yl]acetic acid
CID 53345923
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
[(Z)-4-[1-[[3-chloro-4-(dimethylsulfamoyl)phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]-3-fluorobut-2-enyl]carbamic acid
CID 146422130
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071801
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid
CID 46700947
3,4-dichloro-N-(4-methyl-3-methylsulfanylphenyl)benzamide
CID 173164167
N-(3,4-dichlorophenyl)-4-propan-2-ylbenzamide
CID 896623
3-chloro-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 121261386

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid (CID 90182032) is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid is CC(C)c1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid?
The InChIKey is GAWSNZGQKVQREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-14(2)23-19(12-22(31)32)24(15(3)4)30(29-23)13-16-5-8-18(9-6-16)28-25(33)17-7-10-20(26)21(27)11-17/h5-11,14-15H,12-13H2,1-4H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid has a molecular weight of 488.42 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 90182032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).