4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide

C8H9N3O — CID 170472428

IUPAC4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide
SMILESCc1ncc(C#CCC(N)=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-6-10-5-7(11-6)3-2-4-8(9)12/h5H,4H2,1H3,(H2,9,12)(H,10,11)
InChIKeyFBCRYFQQSYOHPL-UHFFFAOYSA-N
MW163.18 g/mol
LogP-0.05
Rot. Bonds1

About 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide

4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide (PubChem CID 170472428) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide
PubChem CID170472428
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide
SMILESCc1ncc(C#CCC(N)=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-6-10-5-7(11-6)3-2-4-8(9)12/h5H,4H2,1H3,(H2,9,12)(H,10,11)
InChIKeyFBCRYFQQSYOHPL-UHFFFAOYSA-N
XLogP-0.05
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;3-(2-methyl-1H-imidazol-5-yl)prop-2-yn-1-ol
CID 158443193
4-(5,6-diamino-4-methyl-3-pyridinyl)but-3-ynamide
CID 170473161
4-(2-fluoro-5-methyl-4-pyridinyl)but-3-ynamide
CID 170474123
4-(3,5-dimethyl-2-pyridinyl)but-3-ynamide
CID 170472760
4-(4-methyl-2-pyridinyl)but-3-ynamide
CID 170472513
4-(6-amino-5-methyl-3-pyridinyl)but-3-ynamide
CID 170472675
2,5-dimethyl-1H-imidazole;urea
CID 172859252
4-pyrimidin-2-ylbut-3-ynamide
CID 170472431
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712
4-(2-fluoropyrimidin-5-yl)but-3-ynamide
CID 170472464
4-(2-ethoxypyrimidin-5-yl)but-3-ynamide
CID 170473023
4-(4,5-diamino-2-methylphenyl)but-3-ynamide
CID 170472996

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide?
The IUPAC name of 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide (CID 170472428) is 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide.
What is the SMILES notation for 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide?
The canonical SMILES for 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide is Cc1ncc(C#CCC(N)=O)[nH]1.
What is the InChIKey of 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide?
The InChIKey is FBCRYFQQSYOHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-6-10-5-7(11-6)3-2-4-8(9)12/h5H,4H2,1H3,(H2,9,12)(H,10,11).
What are the key properties of 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide?
4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide has a molecular weight of 163.18 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1H-imidazol-5-yl)but-3-ynamide is sourced from PubChem (CID 170472428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).