prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C15H16N2O2 — CID 50887443

IUPACprop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESC=CCOC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C15H16N2O2/c1-4-9-19-15(18)13-5-7-14(8-6-13)17-12(3)10-11(2)16-17/h4-8,10H,1,9H2,2-3H3
InChIKeyNMCOPPKJUNKOKD-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.83
Rot. Bonds4

About prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate

prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 50887443) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID50887443
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Nameprop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESC=CCOC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C15H16N2O2/c1-4-9-19-15(18)13-5-7-14(8-6-13)17-12(3)10-11(2)16-17/h4-8,10H,1,9H2,2-3H3
InChIKeyNMCOPPKJUNKOKD-UHFFFAOYSA-N
XLogP2.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762
[2-(2-acetylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588509
(3-methoxyphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16569914
(4-pyrazol-1-ylphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 27831699
[2-(N-ethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588675
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 42964521
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbenzamide
CID 55918590
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16591433

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 50887443) is prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is C=CCOC(=O)c1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is NMCOPPKJUNKOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-4-9-19-15(18)13-5-7-14(8-6-13)17-12(3)10-11(2)16-17/h4-8,10H,1,9H2,2-3H3.
What are the key properties of prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 256.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 50887443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).