N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide

C14H9ClFN3O2 — CID 13370094

IUPACN-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide
SMILESN#CC(C(=O)Nc1ccc(F)c(Cl)c1)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H9ClFN3O2/c15-10-6-8(3-4-11(10)16)19-14(21)9(7-17)13(20)12-2-1-5-18-12/h1-6,9,18H,(H,19,21)
InChIKeyJZVXOLCENSGDPQ-UHFFFAOYSA-N
MW305.70 g/mol
LogP2.77
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide

N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide (PubChem CID 13370094) has the molecular formula C14H9ClFN3O2 and a molecular weight of 305.70 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide
PubChem CID13370094
Molecular FormulaC14H9ClFN3O2
Molecular Weight305.70 g/mol
Exact Mass305.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide
SMILESN#CC(C(=O)Nc1ccc(F)c(Cl)c1)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H9ClFN3O2/c15-10-6-8(3-4-11(10)16)19-14(21)9(7-17)13(20)12-2-1-5-18-12/h1-6,9,18H,(H,19,21)
InChIKeyJZVXOLCENSGDPQ-UHFFFAOYSA-N
XLogP2.77
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-cyano-3-(5-methyl-1,3-oxazol-4-yl)-3-oxopropanamide
CID 102554451
3-(4-chlorophenyl)-2-cyano-N-(4-fluorophenyl)-3-oxopropanamide
CID 7100268
(3-chloro-4-fluorophenyl)-(1H-pyrrol-2-yl)methanone
CID 82874621
N-(3-chloro-4-fluorophenyl)-2-[(2-oxo-1H-pyridin-3-yl)oxy]acetamide
CID 82055980
2-cyano-N-(4-fluoro-3-methylphenyl)-3-oxobutanamide
CID 54542858
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662
N-(3-chloro-4-fluorophenyl)-2-(2-chlorophenoxy)butanamide
CID 43905967
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 157294657
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 1263361
N-(3-chloro-4-fluorophenyl)-2-(2-cyanoethylsulfonyl)acetamide
CID 82531735

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide (CID 13370094) is N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide is N#CC(C(=O)Nc1ccc(F)c(Cl)c1)C(=O)c1ccc[nH]1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide?
The InChIKey is JZVXOLCENSGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O2/c15-10-6-8(3-4-11(10)16)19-14(21)9(7-17)13(20)12-2-1-5-18-12/h1-6,9,18H,(H,19,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide?
N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide has a molecular weight of 305.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-cyano-3-oxo-3-(1H-pyrrol-2-yl)propanamide is sourced from PubChem (CID 13370094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).