2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid

C17H22ClN3O2 — CID 75371963

IUPAC2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(C)C(=O)O
InChIInChI=1S/C17H22ClN3O2/c1-11-15(10-20(4)13(3)17(22)23)12(2)21(19-11)9-14-7-5-6-8-16(14)18/h5-8,13H,9-10H2,1-4H3,(H,22,23)
InChIKeyARKYSAFQGUPFPA-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.11
Rot. Bonds6

About 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid

2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid (PubChem CID 75371963) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid
PubChem CID75371963
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(C)C(=O)O
InChIInChI=1S/C17H22ClN3O2/c1-11-15(10-20(4)13(3)17(22)23)12(2)21(19-11)9-14-7-5-6-8-16(14)18/h5-8,13H,9-10H2,1-4H3,(H,22,23)
InChIKeyARKYSAFQGUPFPA-UHFFFAOYSA-N
XLogP3.11
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid (CID 75371963) is 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid is Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
The InChIKey is ARKYSAFQGUPFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-11-15(10-20(4)13(3)17(22)23)12(2)21(19-11)9-14-7-5-6-8-16(14)18/h5-8,13H,9-10H2,1-4H3,(H,22,23).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid?
2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid has a molecular weight of 335.84 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 75371963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).