4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide

C13H19N3O3 — CID 111697712

IUPAC4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)COCC(O)CNC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C13H19N3O3/c1-9(2)7-19-8-11(17)6-16-13(18)12-3-10(4-14)5-15-12/h3,5,9,11,15,17H,6-8H2,1-2H3,(H,16,18)
InChIKeyVNBAIXVWLFEUFV-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.65
Rot. Bonds7

About 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide (PubChem CID 111697712) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide
PubChem CID111697712
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)COCC(O)CNC(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C13H19N3O3/c1-9(2)7-19-8-11(17)6-16-13(18)12-3-10(4-14)5-15-12/h3,5,9,11,15,17H,6-8H2,1-2H3,(H,16,18)
InChIKeyVNBAIXVWLFEUFV-UHFFFAOYSA-N
XLogP0.65
TPSA98.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide (CID 111697712) is 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide is CC(C)COCC(O)CNC(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is VNBAIXVWLFEUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(2)7-19-8-11(17)6-16-13(18)12-3-10(4-14)5-15-12/h3,5,9,11,15,17H,6-8H2,1-2H3,(H,16,18).
What are the key properties of 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 265.31 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 111697712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).