2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid

C21H21N3O3 — CID 155559154

IUPAC2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid
SMILESCC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(16-10-8-15(9-11-16)12-20(25)26)22-21(27)19-13-18(23-24(19)2)17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyLLAZIPBMHMGQDI-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.21
Rot. Bonds6

About 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid

2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid (PubChem CID 155559154) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid
PubChem CID155559154
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid
SMILESCC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C21H21N3O3/c1-14(16-10-8-15(9-11-16)12-20(25)26)22-21(27)19-13-18(23-24(19)2)17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyLLAZIPBMHMGQDI-UHFFFAOYSA-N
XLogP3.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid (CID 155559154) is 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid is CC(NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid?
The InChIKey is LLAZIPBMHMGQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(16-10-8-15(9-11-16)12-20(25)26)22-21(27)19-13-18(23-24(19)2)17-6-4-3-5-7-17/h3-11,13-14H,12H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid?
2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid has a molecular weight of 363.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 155559154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).