methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate

C10H13N3O2 — CID 103546247

IUPACmethyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
SMILESCC#CCCn1cnc(C(=O)OC)c1N
InChIInChI=1S/C10H13N3O2/c1-3-4-5-6-13-7-12-8(9(13)11)10(14)15-2/h7H,5-6,11H2,1-2H3
InChIKeyJADROZQAZZQFGA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.67
Rot. Bonds3

About methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate

methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate (PubChem CID 103546247) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
PubChem CID103546247
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
SMILESCC#CCCn1cnc(C(=O)OC)c1N
InChIInChI=1S/C10H13N3O2/c1-3-4-5-6-13-7-12-8(9(13)11)10(14)15-2/h7H,5-6,11H2,1-2H3
InChIKeyJADROZQAZZQFGA-UHFFFAOYSA-N
XLogP0.67
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1-[2-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 103545450
methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 103546039
methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545766
methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114128436
methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
CID 103545613
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-[(2-methylcyclopropyl)methyl]imidazole-4-carboxylate
CID 103546094
methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544802
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate
CID 103545538
ethyl 5-amino-1-(2-pyrrolidin-1-ylethyl)imidazole-4-carboxylate
CID 55102206

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate (CID 103546247) is methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate is CC#CCCn1cnc(C(=O)OC)c1N.
What is the InChIKey of methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate?
The InChIKey is JADROZQAZZQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-3-4-5-6-13-7-12-8(9(13)11)10(14)15-2/h7H,5-6,11H2,1-2H3.
What are the key properties of methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate?
methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate is sourced from PubChem (CID 103546247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).