ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate

C14H13N5O2 — CID 18975296

IUPACethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c2cnc(-n3cnnc3)cc12
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)4-3-10-6-15-12-7-16-13(5-11(10)12)19-8-17-18-9-19/h3-9,15H,2H2,1H3/b4-3+
InChIKeyAWKWRNOKDWGFNZ-ONEGZZNKSA-N
MW283.29 g/mol
LogP1.72
Rot. Bonds4

About ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate

ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate (PubChem CID 18975296) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate
PubChem CID18975296
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Nameethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c[nH]c2cnc(-n3cnnc3)cc12
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)4-3-10-6-15-12-7-16-13(5-11(10)12)19-8-17-18-9-19/h3-9,15H,2H2,1H3/b4-3+
InChIKeyAWKWRNOKDWGFNZ-ONEGZZNKSA-N
XLogP1.72
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 171922360
ethyl (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 67094393
ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19867091
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
ethyl 3-(4-fluoro-1H-indol-3-yl)prop-2-enoate
CID 123310892
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
CID 59523479
ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
ethyl (E)-3-(5-methoxy-2-methyl-3-pyridinyl)prop-2-enoate
CID 142796744
3-(3-ethoxy-3-oxoprop-1-enyl)-5-methylpyridine-2-carboxylic acid
CID 169480663
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate (CID 18975296) is ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c[nH]c2cnc(-n3cnnc3)cc12.
What is the InChIKey of ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate?
The InChIKey is AWKWRNOKDWGFNZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-2-21-14(20)4-3-10-6-15-12-7-16-13(5-11(10)12)19-8-17-18-9-19/h3-9,15H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate?
ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate has a molecular weight of 283.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(1,2,4-triazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]prop-2-enoate is sourced from PubChem (CID 18975296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).