ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate

C22H19F4N3O4 — CID 98124950

IUPACethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccc(F)cc1)([C@H]1C(=O)N(c2ccccc2)N=C1C)C(F)(F)F
InChIInChI=1S/C22H19F4N3O4/c1-3-33-20(32)21(22(24,25)26,27-18(30)14-9-11-15(23)12-10-14)17-13(2)28-29(19(17)31)16-7-5-4-6-8-16/h4-12,17H,3H2,1-2H3,(H,27,30)/t17-,21-/m1/s1
InChIKeyJKXUMWXWURWTLQ-DYESRHJHSA-N
MW465.40 g/mol
LogP3.46
Rot. Bonds6

About ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate

ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate (PubChem CID 98124950) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate
PubChem CID98124950
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccc(F)cc1)([C@H]1C(=O)N(c2ccccc2)N=C1C)C(F)(F)F
InChIInChI=1S/C22H19F4N3O4/c1-3-33-20(32)21(22(24,25)26,27-18(30)14-9-11-15(23)12-10-14)17-13(2)28-29(19(17)31)16-7-5-4-6-8-16/h4-12,17H,3H2,1-2H3,(H,27,30)/t17-,21-/m1/s1
InChIKeyJKXUMWXWURWTLQ-DYESRHJHSA-N
XLogP3.46
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate with MolForge

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Related Compounds

ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
CID 3581473
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl N-(4-methyl-5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamate
CID 22755148
4-amino-N-[(Z)-[(3-fluorophenyl)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]amino]benzamide
CID 171982102
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
N-[(Z)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 177465478
4-fluoro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)benzamide
CID 4086322
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 3687707
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate (CID 98124950) is ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate is CCOC(=O)[C@](NC(=O)c1ccc(F)cc1)([C@H]1C(=O)N(c2ccccc2)N=C1C)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate?
The InChIKey is JKXUMWXWURWTLQ-DYESRHJHSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-3-33-20(32)21(22(24,25)26,27-18(30)14-9-11-15(23)12-10-14)17-13(2)28-29(19(17)31)16-7-5-4-6-8-16/h4-12,17H,3H2,1-2H3,(H,27,30)/t17-,21-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate?
ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate has a molecular weight of 465.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 98124950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).