2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid

C23H27N3O3 — CID 120913301

IUPAC2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-16(2)15-29-21-11-9-18(10-12-21)22-19(13-24-17(3)23(27)28)14-26(25-22)20-7-5-4-6-8-20/h4-12,14,16-17,24H,13,15H2,1-3H3,(H,27,28)
InChIKeyYNPVABUKRSZSPT-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.14
Rot. Bonds9

About 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid

2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid (PubChem CID 120913301) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid
PubChem CID120913301
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid
SMILESCC(C)COc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-16(2)15-29-21-11-9-18(10-12-21)22-19(13-24-17(3)23(27)28)14-26(25-22)20-7-5-4-6-8-20/h4-12,14,16-17,24H,13,15H2,1-3H3,(H,27,28)
InChIKeyYNPVABUKRSZSPT-UHFFFAOYSA-N
XLogP4.14
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 740208
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
N-(3-aminobutyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119498729
2-(4-acetylphenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 24606878
1-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 18227355
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
[3-(4-phenoxyphenyl)-1-phenylpyrazol-4-yl]methanol
CID 7245329
(4E)-5-methyl-4-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 42917278
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050268
(2S)-2-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylamino]propanamide
CID 29181710
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 83194927

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid (CID 120913301) is 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid is CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2CNC(C)C(=O)O)cc1.
What is the InChIKey of 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid?
The InChIKey is YNPVABUKRSZSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16(2)15-29-21-11-9-18(10-12-21)22-19(13-24-17(3)23(27)28)14-26(25-22)20-7-5-4-6-8-20/h4-12,14,16-17,24H,13,15H2,1-3H3,(H,27,28).
What are the key properties of 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid?
2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid has a molecular weight of 393.49 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylamino]propanoic acid is sourced from PubChem (CID 120913301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).