N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane

C17H19N3O2 — CID 142162011

IUPACN-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane
SMILESCC.N#CCC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C15H13N3O2.C2H6/c16-7-6-14(19)12-8-13(17-10-12)15(20)18-9-11-4-2-1-3-5-11;1-2/h1-5,8,10,17H,6,9H2,(H,18,20);1-2H3
InChIKeyXPMHIKFIHQNAFI-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.07
Rot. Bonds5

About N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane

N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane (PubChem CID 142162011) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane.

Molecular Properties

Compound NameN-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane
PubChem CID142162011
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC NameN-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane
SMILESCC.N#CCC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C15H13N3O2.C2H6/c16-7-6-14(19)12-8-13(17-10-12)15(20)18-9-11-4-2-1-3-5-11;1-2/h1-5,8,10,17H,6,9H2,(H,18,20);1-2H3
InChIKeyXPMHIKFIHQNAFI-UHFFFAOYSA-N
XLogP3.07
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 3754901
N-[(4-cyanophenyl)methyl]-4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 171483221
4-(3-methylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3712359
N-benzyl-4-cyano-1H-pyrrole-3-carboxamide
CID 59478029
sodium;N-benzyl-2-cyanoacetamide;hydride
CID 173433462
4-(2-ethylbutanoyl)-N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 3338789
CID 88763605
CID 88763605
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3790675
4-butanoyl-N-(thiophen-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3692404
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
N-benzyl-4-(4-phenyl-1H-pyrazol-5-yl)-1H-pyrrole-2-carboxamide
CID 135482219

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane?
The IUPAC name of N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane (CID 142162011) is N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane.
What is the SMILES notation for N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane?
The canonical SMILES for N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane is CC.N#CCC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane?
The InChIKey is XPMHIKFIHQNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2.C2H6/c16-7-6-14(19)12-8-13(17-10-12)15(20)18-9-11-4-2-1-3-5-11;1-2/h1-5,8,10,17H,6,9H2,(H,18,20);1-2H3.
What are the key properties of N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane?
N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane has a molecular weight of 297.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-cyanoacetyl)-1H-pyrrole-2-carboxamide;ethane is sourced from PubChem (CID 142162011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).