ethyl 4-(4-cyanoindazol-1-yl)butanoate

C14H15N3O2 — CID 59316779

IUPACethyl 4-(4-cyanoindazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1ncc2c(C#N)cccc21
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)7-4-8-17-13-6-3-5-11(9-15)12(13)10-16-17/h3,5-6,10H,2,4,7-8H2,1H3
InChIKeyNSNIIUSGLLRQDD-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.25
Rot. Bonds5

About ethyl 4-(4-cyanoindazol-1-yl)butanoate

ethyl 4-(4-cyanoindazol-1-yl)butanoate (PubChem CID 59316779) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 4-(4-cyanoindazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-cyanoindazol-1-yl)butanoate
PubChem CID59316779
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Nameethyl 4-(4-cyanoindazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1ncc2c(C#N)cccc21
InChIInChI=1S/C14H15N3O2/c1-2-19-14(18)7-4-8-17-13-6-3-5-11(9-15)12(13)10-16-17/h3,5-6,10H,2,4,7-8H2,1H3
InChIKeyNSNIIUSGLLRQDD-UHFFFAOYSA-N
XLogP2.25
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanoindazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-cyanoindazol-1-yl)butanoate (CID 59316779) is ethyl 4-(4-cyanoindazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-cyanoindazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-cyanoindazol-1-yl)butanoate is CCOC(=O)CCCn1ncc2c(C#N)cccc21.
What is the InChIKey of ethyl 4-(4-cyanoindazol-1-yl)butanoate?
The InChIKey is NSNIIUSGLLRQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-19-14(18)7-4-8-17-13-6-3-5-11(9-15)12(13)10-16-17/h3,5-6,10H,2,4,7-8H2,1H3.
What are the key properties of ethyl 4-(4-cyanoindazol-1-yl)butanoate?
ethyl 4-(4-cyanoindazol-1-yl)butanoate has a molecular weight of 257.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanoindazol-1-yl)butanoate is sourced from PubChem (CID 59316779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).