methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate

C16H18N2O3 — CID 118006058

IUPACmethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
SMILESCCC(=O)C(Cc1ccc(-n2cccn2)cc1)C(=O)OC
InChIInChI=1S/C16H18N2O3/c1-3-15(19)14(16(20)21-2)11-12-5-7-13(8-6-12)18-10-4-9-17-18/h4-10,14H,3,11H2,1-2H3
InChIKeyPNNWEKRJNXCHCD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.18
Rot. Bonds6

About methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate

methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate (PubChem CID 118006058) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
PubChem CID118006058
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
SMILESCCC(=O)C(Cc1ccc(-n2cccn2)cc1)C(=O)OC
InChIInChI=1S/C16H18N2O3/c1-3-15(19)14(16(20)21-2)11-12-5-7-13(8-6-12)18-10-4-9-17-18/h4-10,14H,3,11H2,1-2H3
InChIKeyPNNWEKRJNXCHCD-UHFFFAOYSA-N
XLogP2.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
CID 67456360
1-(4-pyrazol-1-ylphenyl)propan-2-ol
CID 83675061
methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl (2S)-3-hydroxy-2-[(4-pyrazol-1-ylbenzoyl)amino]propanoate
CID 9277876
methyl 2-benzyl-3-pyrazol-1-ylpropanoate
CID 22910248
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
N-(2,6-diethylphenyl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 86997630
N-propan-2-yl-2-[(4-pyrazol-1-ylphenyl)methylamino]acetamide
CID 43232183
(2S,3S)-2-amino-3-methyl-N-(4-pyrazol-1-ylphenyl)pentanamide
CID 61180755
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
N-(2-methoxyethoxy)-1-(4-pyrazol-1-ylphenyl)methanamine
CID 82714540
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
The IUPAC name of methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate (CID 118006058) is methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate.
What is the SMILES notation for methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
The canonical SMILES for methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate is CCC(=O)C(Cc1ccc(-n2cccn2)cc1)C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
The InChIKey is PNNWEKRJNXCHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-15(19)14(16(20)21-2)11-12-5-7-13(8-6-12)18-10-4-9-17-18/h4-10,14H,3,11H2,1-2H3.
What are the key properties of methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate?
methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate has a molecular weight of 286.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate is sourced from PubChem (CID 118006058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).