(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile

C17H20N4O2 — CID 47023347

IUPAC(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)C2)c(C)n1C1CC1
InChIInChI=1S/C17H20N4O2/c1-11-7-13(12(2)21(11)15-3-4-15)8-14(9-18)17(23)20-6-5-19-16(22)10-20/h7-8,15H,3-6,10H2,1-2H3,(H,19,22)/b14-8-
InChIKeyQMEUHRHMWRJOGC-ZSOIEALJSA-N
MW312.37 g/mol
LogP1.31
Rot. Bonds3

About (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile

(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 47023347) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID47023347
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)C2)c(C)n1C1CC1
InChIInChI=1S/C17H20N4O2/c1-11-7-13(12(2)21(11)15-3-4-15)8-14(9-18)17(23)20-6-5-19-16(22)10-20/h7-8,15H,3-6,10H2,1-2H3,(H,19,22)/b14-8-
InChIKeyQMEUHRHMWRJOGC-ZSOIEALJSA-N
XLogP1.31
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile (CID 47023347) is (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile is Cc1cc(/C=C(/C#N)C(=O)N2CCNC(=O)C2)c(C)n1C1CC1.
What is the InChIKey of (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is QMEUHRHMWRJOGC-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-7-13(12(2)21(11)15-3-4-15)8-14(9-18)17(23)20-6-5-19-16(22)10-20/h7-8,15H,3-6,10H2,1-2H3,(H,19,22)/b14-8-.
What are the key properties of (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile?
(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 312.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 47023347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).