but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate

C15H14N2O2 — CID 71987791

IUPACbut-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
SMILESC#CC(C)OC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H14N2O2/c1-3-12(2)19-15(18)14-9-16-17(11-14)10-13-7-5-4-6-8-13/h1,4-9,11-12H,10H2,2H3
InChIKeyLSZFZNJPPZOVAF-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.11
Rot. Bonds4

About but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate

but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate (PubChem CID 71987791) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
PubChem CID71987791
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Namebut-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
SMILESC#CC(C)OC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H14N2O2/c1-3-12(2)19-15(18)14-9-16-17(11-14)10-13-7-5-4-6-8-13/h1,4-9,11-12H,10H2,2H3
InChIKeyLSZFZNJPPZOVAF-UHFFFAOYSA-N
XLogP2.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658882
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658986
1-(1-benzylpyrazol-4-yl)-2-dimethoxyphosphorylethanone;ethane
CID 142205917
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-benzyl-N-ethyl-N-methylpyrazole-4-carboxamide
CID 86926836
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 1-benzylpyrazole-4-carboxylate
CID 16619911
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
CID 97338785
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268
1-benzyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-carboxamide
CID 111102491
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate?
The IUPAC name of but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate (CID 71987791) is but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate?
The canonical SMILES for but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate is C#CC(C)OC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate?
The InChIKey is LSZFZNJPPZOVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-3-12(2)19-15(18)14-9-16-17(11-14)10-13-7-5-4-6-8-13/h1,4-9,11-12H,10H2,2H3.
What are the key properties of but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate?
but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 71987791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).