N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide

C14H12ClF3N4O — CID 123277810

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
SMILESCCN(C(=O)C=CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H12ClF3N4O/c1-2-21(12(23)5-6-14(16,17)18)11-9-22(20-13(11)15)10-4-3-7-19-8-10/h3-9H,2H2,1H3
InChIKeyBFGRVAWBOAHPAM-UHFFFAOYSA-N
MW344.72 g/mol
LogP3.39
Rot. Bonds4

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide (PubChem CID 123277810) has the molecular formula C14H12ClF3N4O and a molecular weight of 344.72 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
PubChem CID123277810
Molecular FormulaC14H12ClF3N4O
Molecular Weight344.72 g/mol
Exact Mass344.07
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
SMILESCCN(C(=O)C=CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C14H12ClF3N4O/c1-2-21(12(23)5-6-14(16,17)18)11-9-22(20-13(11)15)10-4-3-7-19-8-10/h3-9H,2H2,1H3
InChIKeyBFGRVAWBOAHPAM-UHFFFAOYSA-N
XLogP3.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobut-2-enamide
CID 118023790
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-phenylsulfanylprop-2-enamide
CID 123903627
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane
CID 162174674
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 123192126
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
(4E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 118032679
2-(4-chlorophenyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide
CID 69260729
(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
CID 118897497

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide (CID 123277810) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide is CCN(C(=O)C=CC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide?
The InChIKey is BFGRVAWBOAHPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O/c1-2-21(12(23)5-6-14(16,17)18)11-9-22(20-13(11)15)10-4-3-7-19-8-10/h3-9H,2H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide has a molecular weight of 344.72 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 123277810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).