N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide

C16H17N5O — CID 118981254

IUPACN-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
SMILESN#CN1CCC(C(=O)Nc2cn(Cc3ccccc3)cn2)C1
InChIInChI=1S/C16H17N5O/c17-11-20-7-6-14(9-20)16(22)19-15-10-21(12-18-15)8-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9H2,(H,19,22)
InChIKeySZHUYGLQCAIUAC-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.67
Rot. Bonds4

About N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide

N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide (PubChem CID 118981254) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
PubChem CID118981254
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC NameN-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide
SMILESN#CN1CCC(C(=O)Nc2cn(Cc3ccccc3)cn2)C1
InChIInChI=1S/C16H17N5O/c17-11-20-7-6-14(9-20)16(22)19-15-10-21(12-18-15)8-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9H2,(H,19,22)
InChIKeySZHUYGLQCAIUAC-UHFFFAOYSA-N
XLogP1.67
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide
CID 172675537
(3S)-N-(1-benzylimidazol-4-yl)pyrrolidine-3-carboxamide
CID 118980745
1-cyano-N-(5-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980507
1-cyano-N-(1-phenyltriazol-4-yl)pyrrolidine-3-carboxamide
CID 118980499
(3S)-1-cyano-N-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118981155
1-cyano-N-(6-phenyl-2-pyridinyl)pyrrolidine-3-carboxamide
CID 118980441
1-cyano-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981045
(3S)-1-cyano-N-[1-(1-methylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[1-(1-methylpyrrolidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 161495808
(3S)-1-cyano-N-[1-(1,5-dimethylpiperidin-3-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130383063
(3S)-1-cyano-N-[1-(1H-indazol-6-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
CID 118980679
(3S)-1-cyano-N-[1-[4-cyano-3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide
CID 130364625
(3S)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide;(3S)-1-cyano-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-3-carboxamide
CID 158976642

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide?
The IUPAC name of N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide (CID 118981254) is N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide is N#CN1CCC(C(=O)Nc2cn(Cc3ccccc3)cn2)C1.
What is the InChIKey of N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide?
The InChIKey is SZHUYGLQCAIUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c17-11-20-7-6-14(9-20)16(22)19-15-10-21(12-18-15)8-13-4-2-1-3-5-13/h1-5,10,12,14H,6-9H2,(H,19,22).
What are the key properties of N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide?
N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylimidazol-4-yl)-1-cyanopyrrolidine-3-carboxamide is sourced from PubChem (CID 118981254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).