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

C21H19Cl2N3O3 — CID 58071698

IUPAC2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H19Cl2N3O3/c1-12-17(10-20(27)28)13(2)26(25-12)11-14-3-6-16(7-4-14)24-21(29)15-5-8-18(22)19(23)9-15/h3-9H,10-11H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyJCIIUMHLNHWMJI-UHFFFAOYSA-N
MW432.31 g/mol
LogP4.73
Rot. Bonds6

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

2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071698) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071698
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C21H19Cl2N3O3/c1-12-17(10-20(27)28)13(2)26(25-12)11-14-3-6-16(7-4-14)24-21(29)15-5-8-18(22)19(23)9-15/h3-9H,10-11H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyJCIIUMHLNHWMJI-UHFFFAOYSA-N
XLogP4.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.73
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-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071698) is 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is JCIIUMHLNHWMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-12-17(10-20(27)28)13(2)26(25-12)11-14-3-6-16(7-4-14)24-21(29)15-5-8-18(22)19(23)9-15/h3-9H,10-11H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 432.31 g/mol, XLogP of 4.73, 6 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-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).