4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide

C13H16BrN5O — CID 71994794

IUPAC4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCc1nncn1C1CC1
InChIInChI=1S/C13H16BrN5O/c1-18-7-9(14)6-11(18)13(20)15-5-4-12-17-16-8-19(12)10-2-3-10/h6-8,10H,2-5H2,1H3,(H,15,20)
InChIKeyVYUAEPIUDXPSIL-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.69
Rot. Bonds5

About 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 71994794) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID71994794
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCc1nncn1C1CC1
InChIInChI=1S/C13H16BrN5O/c1-18-7-9(14)6-11(18)13(20)15-5-4-12-17-16-8-19(12)10-2-3-10/h6-8,10H,2-5H2,1H3,(H,15,20)
InChIKeyVYUAEPIUDXPSIL-UHFFFAOYSA-N
XLogP1.69
TPSA64.74 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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide (CID 71994794) is 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCCc1nncn1C1CC1.
What is the InChIKey of 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is VYUAEPIUDXPSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-18-7-9(14)6-11(18)13(20)15-5-4-12-17-16-8-19(12)10-2-3-10/h6-8,10H,2-5H2,1H3,(H,15,20).
What are the key properties of 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 338.21 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71994794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).