5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile

C16H15N5 — CID 616554

IUPAC5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile
SMILESCC(C)C1N(c2ccccc2)C(N)=C(C#N)C1(C#N)C#N
InChIInChI=1S/C16H15N5/c1-11(2)14-16(9-18,10-19)13(8-17)15(20)21(14)12-6-4-3-5-7-12/h3-7,11,14H,20H2,1-2H3
InChIKeySTXVIMKMCNQELM-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.26
Rot. Bonds2

About 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile

5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile (PubChem CID 616554) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile.

Molecular Properties

Compound Name5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile
PubChem CID616554
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile
SMILESCC(C)C1N(c2ccccc2)C(N)=C(C#N)C1(C#N)C#N
InChIInChI=1S/C16H15N5/c1-11(2)14-16(9-18,10-19)13(8-17)15(20)21(14)12-6-4-3-5-7-12/h3-7,11,14H,20H2,1-2H3
InChIKeySTXVIMKMCNQELM-UHFFFAOYSA-N
XLogP2.26
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile?
The IUPAC name of 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile (CID 616554) is 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile.
What is the SMILES notation for 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile?
The canonical SMILES for 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile is CC(C)C1N(c2ccccc2)C(N)=C(C#N)C1(C#N)C#N.
What is the InChIKey of 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile?
The InChIKey is STXVIMKMCNQELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c1-11(2)14-16(9-18,10-19)13(8-17)15(20)21(14)12-6-4-3-5-7-12/h3-7,11,14H,20H2,1-2H3.
What are the key properties of 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile?
5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-phenyl-2-propan-2-yl-2H-pyrrole-3,3,4-tricarbonitrile is sourced from PubChem (CID 616554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).