4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide

C14H21N3O2 — CID 111912014

IUPAC4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(C)C(C)(O)CNC(=O)c1cc(C#N)cn1C
InChIInChI=1S/C14H21N3O2/c1-5-10(2)14(3,19)9-16-13(18)12-6-11(7-15)8-17(12)4/h6,8,10,19H,5,9H2,1-4H3,(H,16,18)
InChIKeyDPBOAGIAQRCVAU-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.42
Rot. Bonds5

About 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide

4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide (PubChem CID 111912014) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide
PubChem CID111912014
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide
SMILESCCC(C)C(C)(O)CNC(=O)c1cc(C#N)cn1C
InChIInChI=1S/C14H21N3O2/c1-5-10(2)14(3,19)9-16-13(18)12-6-11(7-15)8-17(12)4/h6,8,10,19H,5,9H2,1-4H3,(H,16,18)
InChIKeyDPBOAGIAQRCVAU-UHFFFAOYSA-N
XLogP1.42
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide (CID 111912014) is 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide is CCC(C)C(C)(O)CNC(=O)c1cc(C#N)cn1C.
What is the InChIKey of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is DPBOAGIAQRCVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-5-10(2)14(3,19)9-16-13(18)12-6-11(7-15)8-17(12)4/h6,8,10,19H,5,9H2,1-4H3,(H,16,18).
What are the key properties of 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide?
4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 111912014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).