3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C20H21N5O — CID 75479750

IUPAC3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)N2CCC(c3nnc4n3CCC4)CC2)c1
InChIInChI=1S/C20H21N5O/c21-14-16-4-1-3-15(13-16)6-7-19(26)24-11-8-17(9-12-24)20-23-22-18-5-2-10-25(18)20/h1,3-4,6-7,13,17H,2,5,8-12H2/b7-6+
InChIKeyNYWSKSNBVCROAZ-VOTSOKGWSA-N
MW347.42 g/mol
LogP2.52
Rot. Bonds3

About 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 75479750) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID75479750
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(/C=C/C(=O)N2CCC(c3nnc4n3CCC4)CC2)c1
InChIInChI=1S/C20H21N5O/c21-14-16-4-1-3-15(13-16)6-7-19(26)24-11-8-17(9-12-24)20-23-22-18-5-2-10-25(18)20/h1,3-4,6-7,13,17H,2,5,8-12H2/b7-6+
InChIKeyNYWSKSNBVCROAZ-VOTSOKGWSA-N
XLogP2.52
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479746
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 91942549
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
CID 70287832
3-[3-(3-hydroxypiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 74875632
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] 2-methylprop-2-enoate
CID 22077720
(E)-3-phenyl-1-[4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 55555916
1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]pyrrolidine-2-carboxamide
CID 166204501
3-[(E)-3-(2,3-dimethylpyrrolidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 166223257
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 75479285
3-[(E)-3-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-oxoprop-1-enyl]benzonitrile
CID 155802926
3-[(E)-3-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 166227116
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 75479750) is 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1cccc(/C=C/C(=O)N2CCC(c3nnc4n3CCC4)CC2)c1.
What is the InChIKey of 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is NYWSKSNBVCROAZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H21N5O/c21-14-16-4-1-3-15(13-16)6-7-19(26)24-11-8-17(9-12-24)20-23-22-18-5-2-10-25(18)20/h1,3-4,6-7,13,17H,2,5,8-12H2/b7-6+.
What are the key properties of 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 75479750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).