2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C19H20ClN3O — CID 8598455

IUPAC2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESC[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3O/c1-14(16-9-5-6-10-17(16)20)21-13-19(24)23-12-11-18(22-23)15-7-3-2-4-8-15/h2-10,14,21H,11-13H2,1H3/t14-/m0/s1
InChIKeyOFQYVQDLZACOBI-AWEZNQCLSA-N
MW341.84 g/mol
LogP3.63
Rot. Bonds5

About 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 8598455) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID8598455
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESC[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3O/c1-14(16-9-5-6-10-17(16)20)21-13-19(24)23-12-11-18(22-23)15-7-3-2-4-8-15/h2-10,14,21H,11-13H2,1H3/t14-/m0/s1
InChIKeyOFQYVQDLZACOBI-AWEZNQCLSA-N
XLogP3.63
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81376901
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
CID 60674362
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]ethanone
CID 97005374
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 8863612
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598297
N-carbamoyl-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetamide
CID 81377573
2-[4-[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 8598532
N-[1-(4-ethylphenyl)ethyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 51164409
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]prop-2-enoic acid
CID 103260158
N-(5-methylhexan-2-yl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 134035790
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39983067

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 8598455) is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is C[C@H](NCC(=O)N1CCC(c2ccccc2)=N1)c1ccccc1Cl.
What is the InChIKey of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is OFQYVQDLZACOBI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-14(16-9-5-6-10-17(16)20)21-13-19(24)23-12-11-18(22-23)15-7-3-2-4-8-15/h2-10,14,21H,11-13H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 341.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 8598455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).