2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide

C19H17N5O3 — CID 3552643

IUPAC2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
SMILESN#CC(=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccn1
InChIInChI=1S/C19H17N5O3/c20-13-15(19(25)22-18-5-1-2-8-21-18)11-14-6-7-16(17(12-14)24(26)27)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2,(H,21,22,25)
InChIKeyXDVHEWHKAZLLPM-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.14
Rot. Bonds5

About 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide

2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide (PubChem CID 3552643) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
PubChem CID3552643
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
SMILESN#CC(=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccn1
InChIInChI=1S/C19H17N5O3/c20-13-15(19(25)22-18-5-1-2-8-21-18)11-14-6-7-16(17(12-14)24(26)27)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2,(H,21,22,25)
InChIKeyXDVHEWHKAZLLPM-UHFFFAOYSA-N
XLogP3.14
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 6037778
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 60617220
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylprop-2-enamide
CID 2544818
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-pyridin-2-ylprop-2-enamide
CID 25111369
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 21382822
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7971344
(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2415440
ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 6521595

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide (CID 3552643) is 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide is N#CC(=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccn1.
What is the InChIKey of 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide?
The InChIKey is XDVHEWHKAZLLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c20-13-15(19(25)22-18-5-1-2-8-21-18)11-14-6-7-16(17(12-14)24(26)27)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2,(H,21,22,25).
What are the key properties of 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide?
2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide has a molecular weight of 363.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 3552643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).