(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide

C12H17N3O — CID 110470220

IUPAC(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
SMILESC/C=C/C(=O)NC1CCCc2c1cnn2C
InChIInChI=1S/C12H17N3O/c1-3-5-12(16)14-10-6-4-7-11-9(10)8-13-15(11)2/h3,5,8,10H,4,6-7H2,1-2H3,(H,14,16)/b5-3+
InChIKeyYUTRYCWUFVQYSE-HWKANZROSA-N
MW219.29 g/mol
LogP1.49
Rot. Bonds2

About (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide

(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide (PubChem CID 110470220) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
PubChem CID110470220
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide
SMILESC/C=C/C(=O)NC1CCCc2c1cnn2C
InChIInChI=1S/C12H17N3O/c1-3-5-12(16)14-10-6-4-7-11-9(10)8-13-15(11)2/h3,5,8,10H,4,6-7H2,1-2H3,(H,14,16)/b5-3+
InChIKeyYUTRYCWUFVQYSE-HWKANZROSA-N
XLogP1.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
3-amino-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 62669622
(2R)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide;hydrochloride
CID 119293132
1-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropane-1-carboxamide
CID 65464227
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975163
4-(methylamino)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 54925355
2-methylsulfonyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 47221339
2-methoxy-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 113233382
3-amino-3-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 64683649
2-cyano-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetamide
CID 110470107
6-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)hexanamide
CID 43712066
2-amino-4-methoxy-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)butanamide
CID 62475195

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide?
The IUPAC name of (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide (CID 110470220) is (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide?
The canonical SMILES for (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide is C/C=C/C(=O)NC1CCCc2c1cnn2C.
What is the InChIKey of (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide?
The InChIKey is YUTRYCWUFVQYSE-HWKANZROSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-5-12(16)14-10-6-4-7-11-9(10)8-13-15(11)2/h3,5,8,10H,4,6-7H2,1-2H3,(H,14,16)/b5-3+.
What are the key properties of (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide?
(E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide has a molecular weight of 219.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)but-2-enamide is sourced from PubChem (CID 110470220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).