2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

C11H15ClN2O4 — CID 114899547

IUPAC2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1c(C)nn(C)c1Cl)C(=O)O
InChIInChI=1S/C11H15ClN2O4/c1-6-7(8(12)14(3)13-6)5-11(2,9(15)16)10(17)18-4/h5H2,1-4H3,(H,15,16)
InChIKeyWPVATPKVYSXNPH-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.19
Rot. Bonds4

About 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899547) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899547
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1c(C)nn(C)c1Cl)C(=O)O
InChIInChI=1S/C11H15ClN2O4/c1-6-7(8(12)14(3)13-6)5-11(2,9(15)16)10(17)18-4/h5H2,1-4H3,(H,15,16)
InChIKeyWPVATPKVYSXNPH-UHFFFAOYSA-N
XLogP1.19
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfanyl]acetate
CID 60733316
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592989
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]acetate
CID 62027451
methyl 3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl-methylamino]propanoate
CID 62013204
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-hydroxy-3,3-dimethylbutyl)acetamide
CID 110027942
2-[tert-butyl-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79268846
methyl 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62109634
tert-butyl (2R)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 75447083
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899547) is 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1c(C)nn(C)c1Cl)C(=O)O.
What is the InChIKey of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is WPVATPKVYSXNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-6-7(8(12)14(3)13-6)5-11(2,9(15)16)10(17)18-4/h5H2,1-4H3,(H,15,16).
What are the key properties of 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 274.70 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).