4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide

C14H18BrN3O — CID 54878068

IUPAC4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C14H18BrN3O/c1-3-17(8-10(2)7-16)14(19)13-6-11(15)9-18(13)12-4-5-12/h6,9-10,12H,3-5,8H2,1-2H3
InChIKeyUSEAXAODRMBDFS-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.21
Rot. Bonds5

About 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide

4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide (PubChem CID 54878068) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide
PubChem CID54878068
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C14H18BrN3O/c1-3-17(8-10(2)7-16)14(19)13-6-11(15)9-18(13)12-4-5-12/h6,9-10,12H,3-5,8H2,1-2H3
InChIKeyUSEAXAODRMBDFS-UHFFFAOYSA-N
XLogP3.21
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide (CID 54878068) is 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide is CCN(CC(C)C#N)C(=O)c1cc(Br)cn1C1CC1.
What is the InChIKey of 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide?
The InChIKey is USEAXAODRMBDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-17(8-10(2)7-16)14(19)13-6-11(15)9-18(13)12-4-5-12/h6,9-10,12H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide?
4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide has a molecular weight of 324.22 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-cyanopropyl)-1-cyclopropyl-N-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 54878068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).