3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid

C20H20N2O3 — CID 46042318

IUPAC3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid
SMILESCc1cccc(Oc2c(CCC(=O)O)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C20H20N2O3/c1-14-7-6-10-16(13-14)25-20-17(11-12-18(23)24)19(21-22(20)2)15-8-4-3-5-9-15/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyXJZOLKICHIRGLV-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.21
Rot. Bonds6

About 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid

3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid (PubChem CID 46042318) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid
PubChem CID46042318
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid
SMILESCc1cccc(Oc2c(CCC(=O)O)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C20H20N2O3/c1-14-7-6-10-16(13-14)25-20-17(11-12-18(23)24)19(21-22(20)2)15-8-4-3-5-9-15/h3-10,13H,11-12H2,1-2H3,(H,23,24)
InChIKeyXJZOLKICHIRGLV-UHFFFAOYSA-N
XLogP4.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069810
N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylcyclobutanecarboxamide
CID 51069808
N-cyclopropyl-3-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069802
(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 93219333
4-fluoro-N-(2-methoxyethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069766
2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069817
4-fluoro-N-(furan-2-ylmethyl)-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069774
2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol
CID 42843282
2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136470
(2R)-1-[cyclopropyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93219355
3-[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]-N-methylpropanamide
CID 42850362
[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate
CID 3594534

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid (CID 46042318) is 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid is Cc1cccc(Oc2c(CCC(=O)O)c(-c3ccccc3)nn2C)c1.
What is the InChIKey of 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid?
The InChIKey is XJZOLKICHIRGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-7-6-10-16(13-14)25-20-17(11-12-18(23)24)19(21-22(20)2)15-8-4-3-5-9-15/h3-10,13H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid?
3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 46042318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).