1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one

C11H15ClF3N3OS — CID 118021777

IUPAC1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one
SMILESCCNc1cn(C(=O)CCSCCC(F)(F)F)nc1Cl
InChIInChI=1S/C11H15ClF3N3OS/c1-2-16-8-7-18(17-10(8)12)9(19)3-5-20-6-4-11(13,14)15/h7,16H,2-6H2,1H3
InChIKeyKZDQKTKPGGSQON-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.68
Rot. Bonds7

About 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one

1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one (PubChem CID 118021777) has the molecular formula C11H15ClF3N3OS and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one
PubChem CID118021777
Molecular FormulaC11H15ClF3N3OS
Molecular Weight329.78 g/mol
Exact Mass329.06
IUPAC Name1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one
SMILESCCNc1cn(C(=O)CCSCCC(F)(F)F)nc1Cl
InChIInChI=1S/C11H15ClF3N3OS/c1-2-16-8-7-18(17-10(8)12)9(19)3-5-20-6-4-11(13,14)15/h7,16H,2-6H2,1H3
InChIKeyKZDQKTKPGGSQON-UHFFFAOYSA-N
XLogP3.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-ynyl-N-(5-chloro-1H-pyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 90308578
N-(3-chloro-1H-pyrazol-4-yl)-3-((3,3,3-trifluoropropyl)thio)propanamide
CID 91754505
N-(3-chloro-1H-pyrazol-4-yl)-N-ethyl-3-((3,3,3-trifluoropropyl)thio)propanamide
CID 91754516
N-[3-chloro-1-(1-methyliminopent-2-en-2-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 123510306
N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 123522228
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-N-ethyl-3-(3,3,4,4,5,5,5-heptafluoropentylsulfanyl)propanamide
CID 130450409
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(1,1-difluoroprop-2-enylsulfanyl)-N-ethylpropanamide
CID 130450460
N-[3-chloro-1-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]pyrazol-4-yl]-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 130450463
N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluorobutylsulfanyl)-N-ethylpropanamide
CID 144834925
N-[3-chloro-1-(2-methyl-1,2-dihydropyridin-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 148528542
N-[3-chloro-1-(2,3-dihydropyridin-5-yl)pyrazol-4-yl]-3-(3,3-difluoropropylsulfanyl)-N-ethylpropanamide
CID 156076585
N-[3-chloro-1-[(1E,3Z)-4-(ethylideneamino)buta-1,3-dienyl]pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 163803619

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one?
The IUPAC name of 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one (CID 118021777) is 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one.
What is the SMILES notation for 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one?
The canonical SMILES for 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one is CCNc1cn(C(=O)CCSCCC(F)(F)F)nc1Cl.
What is the InChIKey of 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one?
The InChIKey is KZDQKTKPGGSQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3OS/c1-2-16-8-7-18(17-10(8)12)9(19)3-5-20-6-4-11(13,14)15/h7,16H,2-6H2,1H3.
What are the key properties of 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one?
1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one has a molecular weight of 329.78 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(ethylamino)pyrazol-1-yl]-3-(3,3,3-trifluoropropylsulfanyl)propan-1-one is sourced from PubChem (CID 118021777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).