4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide

C14H18BrN3O — CID 54916487

IUPAC4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)N(CCC#N)C1CC1
InChIInChI=1S/C14H18BrN3O/c1-10(2)18-9-11(15)8-13(18)14(19)17(7-3-6-16)12-4-5-12/h8-10,12H,3-5,7H2,1-2H3
InChIKeyUWWQSHIKLJWLMG-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.35
Rot. Bonds5

About 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 54916487) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID54916487
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)N(CCC#N)C1CC1
InChIInChI=1S/C14H18BrN3O/c1-10(2)18-9-11(15)8-13(18)14(19)17(7-3-6-16)12-4-5-12/h8-10,12H,3-5,7H2,1-2H3
InChIKeyUWWQSHIKLJWLMG-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-cyanoethyl)-N,1-di(propan-2-yl)pyrrole-2-carboxamide
CID 54877538
4-bromo-N-ethyl-N-piperidin-4-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 60807774
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-cyclopropylamino]propanoic acid
CID 119203379
4-bromo-N-cyclobutyl-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115661025
4-amino-N-(2-cyanoethyl)-N-cyclopropyl-1-propylpyrrole-2-carboxamide
CID 61125746
4-bromo-N-methyl-N-pentan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 43641769
N-(2-cyanoethyl)-N-cyclopropyl-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120332
4-bromo-N-cyclopropyl-N,1-dipropylpyrrole-2-carboxamide
CID 43641514
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-propan-2-ylamino]acetic acid
CID 60831562
4-bromo-N-methoxy-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 60954917
4-bromo-N-ethyl-N-(2-methylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43641536
4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
CID 43640140

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide (CID 54916487) is 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)N(CCC#N)C1CC1.
What is the InChIKey of 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is UWWQSHIKLJWLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-10(2)18-9-11(15)8-13(18)14(19)17(7-3-6-16)12-4-5-12/h8-10,12H,3-5,7H2,1-2H3.
What are the key properties of 4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(2-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 324.22 g/mol, XLogP of 3.35, 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-cyanoethyl)-N-cyclopropyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 54916487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).