methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate

C12H15N3O2 — CID 14962900

IUPACmethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
SMILESCCCc1nc(-n2cccc2)c(C(=O)OC)[nH]1
InChIInChI=1S/C12H15N3O2/c1-3-6-9-13-10(12(16)17-2)11(14-9)15-7-4-5-8-15/h4-5,7-8H,3,6H2,1-2H3,(H,13,14)
InChIKeyMTEGQNMYAWHPMJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate

methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate (PubChem CID 14962900) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
PubChem CID14962900
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate
SMILESCCCc1nc(-n2cccc2)c(C(=O)OC)[nH]1
InChIInChI=1S/C12H15N3O2/c1-3-6-9-13-10(12(16)17-2)11(14-9)15-7-4-5-8-15/h4-5,7-8H,3,6H2,1-2H3,(H,13,14)
InChIKeyMTEGQNMYAWHPMJ-UHFFFAOYSA-N
XLogP1.94
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate (CID 14962900) is methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate is CCCc1nc(-n2cccc2)c(C(=O)OC)[nH]1.
What is the InChIKey of methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
The InChIKey is MTEGQNMYAWHPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-6-9-13-10(12(16)17-2)11(14-9)15-7-4-5-8-15/h4-5,7-8H,3,6H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate?
methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propyl-4-pyrrol-1-yl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 14962900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).