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

C23H23Cl2N3O3 — CID 58071729

IUPAC2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H23Cl2N3O3/c1-3-20-17(12-22(29)30)21(4-2)28(27-20)13-14-5-8-16(9-6-14)26-23(31)15-7-10-18(24)19(25)11-15/h5-11H,3-4,12-13H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyYJARNNCMXSYDTM-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.24
Rot. Bonds8

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

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071729) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071729
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C23H23Cl2N3O3/c1-3-20-17(12-22(29)30)21(4-2)28(27-20)13-14-5-8-16(9-6-14)26-23(31)15-7-10-18(24)19(25)11-15/h5-11H,3-4,12-13H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyYJARNNCMXSYDTM-UHFFFAOYSA-N
XLogP5.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.24
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-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071729) is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is YJARNNCMXSYDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-3-20-17(12-22(29)30)21(4-2)28(27-20)13-14-5-8-16(9-6-14)26-23(31)15-7-10-18(24)19(25)11-15/h5-11H,3-4,12-13H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 460.36 g/mol, XLogP of 5.24, 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-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).