4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid

C20H19N3O3 — CID 84589243

IUPAC4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H19N3O3/c24-19(11-8-15-6-9-17(10-7-15)20(25)26)21-12-16-13-22-23(14-16)18-4-2-1-3-5-18/h1-7,9-10,13-14H,8,11-12H2,(H,21,24)(H,25,26)
InChIKeyPAAUUVLLANTUCF-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.82
Rot. Bonds7

About 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid

4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid (PubChem CID 84589243) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
PubChem CID84589243
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid
SMILESO=C(CCc1ccc(C(=O)O)cc1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H19N3O3/c24-19(11-8-15-6-9-17(10-7-15)20(25)26)21-12-16-13-22-23(14-16)18-4-2-1-3-5-18/h1-7,9-10,13-14H,8,11-12H2,(H,21,24)(H,25,26)
InChIKeyPAAUUVLLANTUCF-UHFFFAOYSA-N
XLogP2.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 31544557
5-chloro-N-[(1-phenylpyrazol-4-yl)methyl]pentanamide
CID 43347095
3-(2-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 30341574
3-(cyclopropylamino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 61259059
methyl 4-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 18152301
N-[(1-phenylpyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 134035986
N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 17483211
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 17420754
N-[(5-phenyl-1,3-oxazol-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 86980187
4-acetyl-N-[(1-phenylpyrazol-4-yl)methyl]piperazine-1-carboxamide
CID 51084104
N-[(1-phenylpyrazol-4-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 60718562
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid?
The IUPAC name of 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid (CID 84589243) is 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid.
What is the SMILES notation for 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid?
The canonical SMILES for 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid is O=C(CCc1ccc(C(=O)O)cc1)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid?
The InChIKey is PAAUUVLLANTUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19(11-8-15-6-9-17(10-7-15)20(25)26)21-12-16-13-22-23(14-16)18-4-2-1-3-5-18/h1-7,9-10,13-14H,8,11-12H2,(H,21,24)(H,25,26).
What are the key properties of 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid?
4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[(1-phenylpyrazol-4-yl)methylamino]propyl]benzoic acid is sourced from PubChem (CID 84589243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).