(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate

C14H16BrN3O2 — CID 104808454

IUPAC(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCc1cncc(Br)c1
InChIInChI=1S/C14H16BrN3O2/c1-2-3-18-8-12(16)5-13(18)14(19)20-9-10-4-11(15)7-17-6-10/h4-8H,2-3,9,16H2,1H3
InChIKeyXYJCJNHFBMZRBY-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.99
Rot. Bonds5

About (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate

(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate (PubChem CID 104808454) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
PubChem CID104808454
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCc1cncc(Br)c1
InChIInChI=1S/C14H16BrN3O2/c1-2-3-18-8-12(16)5-13(18)14(19)20-9-10-4-11(15)7-17-6-10/h4-8H,2-3,9,16H2,1H3
InChIKeyXYJCJNHFBMZRBY-UHFFFAOYSA-N
XLogP2.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315860
(1-ethylpyrazol-4-yl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 62127870
(4-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315483
(4-bromophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61314717
(2-bromo-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61316048
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
(4-chloro-3-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 107885792
(5-fluoro-2-methylphenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 105374637
(3-amino-2-methyl-3-oxopropyl) 4-amino-1-propylpyrrole-2-carboxylate
CID 61315296
[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61485932
3-imidazol-1-ylpropyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61492877

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The IUPAC name of (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate (CID 104808454) is (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The canonical SMILES for (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate is CCCn1cc(N)cc1C(=O)OCc1cncc(Br)c1.
What is the InChIKey of (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The InChIKey is XYJCJNHFBMZRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-3-18-8-12(16)5-13(18)14(19)20-9-10-4-11(15)7-17-6-10/h4-8H,2-3,9,16H2,1H3.
What are the key properties of (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
(5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate has a molecular weight of 338.21 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)methyl 4-amino-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 104808454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).