3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol

C19H28N4O2 — CID 143156354

IUPAC3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol
SMILESC/C=C/CNC(=O)c1ccc2[nH]nc(N)c2c1.C=C(O)/C=C\C.CC
InChIInChI=1S/C12H14N4O.C5H8O.C2H6/c1-2-3-6-14-12(17)8-4-5-10-9(7-8)11(13)16-15-10;1-3-4-5(2)6;1-2/h2-5,7H,6H2,1H3,(H,14,17)(H3,13,15,16);3-4,6H,2H2,1H3;1-2H3/b3-2+;4-3-;
InChIKeyZBWNUXHLDXOKHE-UWPMWHBYSA-N
MW344.46 g/mol
LogP4.11
Rot. Bonds4

About 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol

3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol (PubChem CID 143156354) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol.

Molecular Properties

Compound Name3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol
PubChem CID143156354
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol
SMILESC/C=C/CNC(=O)c1ccc2[nH]nc(N)c2c1.C=C(O)/C=C\C.CC
InChIInChI=1S/C12H14N4O.C5H8O.C2H6/c1-2-3-6-14-12(17)8-4-5-10-9(7-8)11(13)16-15-10;1-3-4-5(2)6;1-2/h2-5,7H,6H2,1H3,(H,14,17)(H3,13,15,16);3-4,6H,2H2,1H3;1-2H3/b3-2+;4-3-;
InChIKeyZBWNUXHLDXOKHE-UWPMWHBYSA-N
XLogP4.11
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol?
The IUPAC name of 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol (CID 143156354) is 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol.
What is the SMILES notation for 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol?
The canonical SMILES for 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol is C/C=C/CNC(=O)c1ccc2[nH]nc(N)c2c1.C=C(O)/C=C\C.CC.
What is the InChIKey of 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol?
The InChIKey is ZBWNUXHLDXOKHE-UWPMWHBYSA-N. The full InChI is InChI=1S/C12H14N4O.C5H8O.C2H6/c1-2-3-6-14-12(17)8-4-5-10-9(7-8)11(13)16-15-10;1-3-4-5(2)6;1-2/h2-5,7H,6H2,1H3,(H,14,17)(H3,13,15,16);3-4,6H,2H2,1H3;1-2H3/b3-2+;4-3-;.
What are the key properties of 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol?
3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol has a molecular weight of 344.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-but-2-enyl]-1H-indazole-5-carboxamide;ethane;(3Z)-penta-1,3-dien-2-ol is sourced from PubChem (CID 143156354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).