pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate

C12H16N2O3 — CID 71859605

IUPACpent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
SMILESC#CCC(C)OC(=O)c1c(C)nn(C)c1OC
InChIInChI=1S/C12H16N2O3/c1-6-7-8(2)17-12(15)10-9(3)13-14(4)11(10)16-5/h1,8H,7H2,2-5H3
InChIKeyPAWFVLSJQHSPMH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.31
Rot. Bonds4

About pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate

pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 71859605) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namepent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
PubChem CID71859605
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namepent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
SMILESC#CCC(C)OC(=O)c1c(C)nn(C)c1OC
InChIInChI=1S/C12H16N2O3/c1-6-7-8(2)17-12(15)10-9(3)13-14(4)11(10)16-5/h1,8H,7H2,2-5H3
InChIKeyPAWFVLSJQHSPMH-UHFFFAOYSA-N
XLogP1.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate 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

5-but-3-yn-2-yloxy-1,3-dimethylpyrazole-4-carboxylic acid
CID 106795145
ethyl 4-(5-methoxy-1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
CID 113463499
N-(4-ethylsulfanylbutan-2-yl)-5-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 71993229
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
CID 63756722
[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
CID 97212829
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylidene]-N,3-dimethylbutan-1-amine
CID 104860915
(1-benzylpyrazol-4-yl)methyl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
CID 75420545
2-amino-3-(5-methoxy-1,3-dimethylpyrazol-4-yl)propanoic acid
CID 82660664
1-(5-methoxy-1,3-dimethylpyrazol-4-yl)-2-methylpentan-1-ol
CID 107892711
(2S)-2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-N,N,3-trimethylbutanamide
CID 94823326
[(2R)-5-(diethylamino)pent-3-yn-2-yl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 97236833
3-ethyl-5-methoxy-1-methylpyrazole-4-carboxylic acid
CID 83619629

Frequently Asked Questions

What is the IUPAC name of pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate (CID 71859605) is pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate is C#CCC(C)OC(=O)c1c(C)nn(C)c1OC.
What is the InChIKey of pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is PAWFVLSJQHSPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-6-7-8(2)17-12(15)10-9(3)13-14(4)11(10)16-5/h1,8H,7H2,2-5H3.
What are the key properties of pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate?
pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-yn-2-yl 5-methoxy-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 71859605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).