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

C22H23N3O4 — CID 53345925

IUPAC2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-14-20(12-21(26)27)15(2)25(24-14)13-16-4-8-18(9-5-16)23-22(28)17-6-10-19(29-3)11-7-17/h4-11H,12-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyUYWQZYLBQGJDLM-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.44
Rot. Bonds7

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

2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 53345925) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID53345925
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-14-20(12-21(26)27)15(2)25(24-14)13-16-4-8-18(9-5-16)23-22(28)17-6-10-19(29-3)11-7-17/h4-11H,12-13H2,1-3H3,(H,23,28)(H,26,27)
InChIKeyUYWQZYLBQGJDLM-UHFFFAOYSA-N
XLogP3.44
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 53345925) is 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)cc1.
What is the InChIKey of 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is UYWQZYLBQGJDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-20(12-21(26)27)15(2)25(24-14)13-16-4-8-18(9-5-16)23-22(28)17-6-10-19(29-3)11-7-17/h4-11H,12-13H2,1-3H3,(H,23,28)(H,26,27).
What are the key properties of 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 53345925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).