2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid

C16H20N2O2 — CID 63272364

IUPAC2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
SMILESCc1ccccc1Cn1nc(C)c(C(C)C(=O)O)c1C
InChIInChI=1S/C16H20N2O2/c1-10-7-5-6-8-14(10)9-18-13(4)15(12(3)17-18)11(2)16(19)20/h5-8,11H,9H2,1-4H3,(H,19,20)
InChIKeyAOHCYSRKGVMBJM-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.04
Rot. Bonds4

About 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid

2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid (PubChem CID 63272364) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
PubChem CID63272364
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid
SMILESCc1ccccc1Cn1nc(C)c(C(C)C(=O)O)c1C
InChIInChI=1S/C16H20N2O2/c1-10-7-5-6-8-14(10)9-18-13(4)15(12(3)17-18)11(2)16(19)20/h5-8,11H,9H2,1-4H3,(H,19,20)
InChIKeyAOHCYSRKGVMBJM-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63278520
2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 79225227
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 63275185
2-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 55209552
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
2-[5-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485826
1-[1-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504445
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-(3-methylpyrazol-1-yl)propanamide
CID 19534194
2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid
CID 23005851
3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-methylpropan-1-amine
CID 79225297
methyl 3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoate
CID 63272411
(2R)-2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119243799

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid?
The IUPAC name of 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid (CID 63272364) is 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid is Cc1ccccc1Cn1nc(C)c(C(C)C(=O)O)c1C.
What is the InChIKey of 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid?
The InChIKey is AOHCYSRKGVMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10-7-5-6-8-14(10)9-18-13(4)15(12(3)17-18)11(2)16(19)20/h5-8,11H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid?
2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 63272364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).