2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C24H25Cl2N3O3 — CID 58071845

IUPAC2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H25Cl2N3O3/c1-3-21-18(12-23(30)31)22(4-2)29(28-21)14-15-5-8-17(9-6-15)24(32)27-13-16-7-10-19(25)20(26)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyGRNBXSFOOPOPFA-UHFFFAOYSA-N
MW474.39 g/mol
LogP4.92
Rot. Bonds9

About 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071845) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071845
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Name2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H25Cl2N3O3/c1-3-21-18(12-23(30)31)22(4-2)29(28-21)14-15-5-8-17(9-6-15)24(32)27-13-16-7-10-19(25)20(26)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyGRNBXSFOOPOPFA-UHFFFAOYSA-N
XLogP4.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071845) is 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is GRNBXSFOOPOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-3-21-18(12-23(30)31)22(4-2)29(28-21)14-15-5-8-17(9-6-15)24(32)27-13-16-7-10-19(25)20(26)11-16/h5-11H,3-4,12-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 474.39 g/mol, XLogP of 4.92, 9 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-dichlorophenyl)methylcarbamoyl]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).