4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide

C13H18BrN5O — CID 99840931

IUPAC4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NC[C@H](C)c1nncn1C
InChIInChI=1S/C13H18BrN5O/c1-4-19-7-10(14)5-11(19)13(20)15-6-9(2)12-17-16-8-18(12)3/h5,7-9H,4,6H2,1-3H3,(H,15,20)/t9-/m0/s1
InChIKeySOOKWQRPZBNUQI-VIFPVBQESA-N
MW340.23 g/mol
LogP1.93
Rot. Bonds5

About 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide

4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide (PubChem CID 99840931) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide
PubChem CID99840931
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NC[C@H](C)c1nncn1C
InChIInChI=1S/C13H18BrN5O/c1-4-19-7-10(14)5-11(19)13(20)15-6-9(2)12-17-16-8-18(12)3/h5,7-9H,4,6H2,1-3H3,(H,15,20)/t9-/m0/s1
InChIKeySOOKWQRPZBNUQI-VIFPVBQESA-N
XLogP1.93
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide (CID 99840931) is 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NC[C@H](C)c1nncn1C.
What is the InChIKey of 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide?
The InChIKey is SOOKWQRPZBNUQI-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-4-19-7-10(14)5-11(19)13(20)15-6-9(2)12-17-16-8-18(12)3/h5,7-9H,4,6H2,1-3H3,(H,15,20)/t9-/m0/s1.
What are the key properties of 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide has a molecular weight of 340.23 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)propyl]pyrrole-2-carboxamide is sourced from PubChem (CID 99840931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).