ethyl 4-(1H-indazol-5-yl)but-3-ynoate

C13H12N2O2 — CID 170471387

IUPACethyl 4-(1H-indazol-5-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)5-3-4-10-6-7-12-11(8-10)9-14-15-12/h6-9H,2,5H2,1H3,(H,14,15)
InChIKeyAONOHPLITPTTIU-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.87
Rot. Bonds2

About ethyl 4-(1H-indazol-5-yl)but-3-ynoate

ethyl 4-(1H-indazol-5-yl)but-3-ynoate (PubChem CID 170471387) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 4-(1H-indazol-5-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(1H-indazol-5-yl)but-3-ynoate
PubChem CID170471387
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Nameethyl 4-(1H-indazol-5-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C13H12N2O2/c1-2-17-13(16)5-3-4-10-6-7-12-11(8-10)9-14-15-12/h6-9H,2,5H2,1H3,(H,14,15)
InChIKeyAONOHPLITPTTIU-UHFFFAOYSA-N
XLogP1.87
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
ethyl 4-(1H-indol-5-yl)but-3-ynoate
CID 170471402
ethyl 4-(1H-pyrazolo[4,5-b]pyridin-6-yl)but-3-ynoate
CID 170471411
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
ethyl 4-[4-(difluoromethyl)-3-fluorophenyl]but-3-ynoate
CID 170471481
ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
ethyl 4-(1H-pyrrolo[3,2-b]pyridin-6-yl)but-3-ynoate
CID 170471391
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 2,3-dihydroxy-3-(1H-indazol-5-yl)propanoate
CID 171866255
ethyl 4-(3-chloro-4-cyanophenyl)but-3-ynoate
CID 170471261

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-indazol-5-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(1H-indazol-5-yl)but-3-ynoate (CID 170471387) is ethyl 4-(1H-indazol-5-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(1H-indazol-5-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(1H-indazol-5-yl)but-3-ynoate is CCOC(=O)CC#Cc1ccc2[nH]ncc2c1.
What is the InChIKey of ethyl 4-(1H-indazol-5-yl)but-3-ynoate?
The InChIKey is AONOHPLITPTTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-17-13(16)5-3-4-10-6-7-12-11(8-10)9-14-15-12/h6-9H,2,5H2,1H3,(H,14,15).
What are the key properties of ethyl 4-(1H-indazol-5-yl)but-3-ynoate?
ethyl 4-(1H-indazol-5-yl)but-3-ynoate has a molecular weight of 228.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-indazol-5-yl)but-3-ynoate is sourced from PubChem (CID 170471387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).