[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate

C24H24F3N3O3 — CID 51966733

IUPAC[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2COC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1C
InChIInChI=1S/C24H24F3N3O3/c1-15-9-10-18(11-16(15)2)22-19(13-30(29-22)20-7-5-4-6-8-20)14-33-23(32)17(3)28-21(31)12-24(25,26)27/h4-11,13,17H,12,14H2,1-3H3,(H,28,31)/t17-/m1/s1
InChIKeyFCLIPOWFASWHGP-QGZVFWFLSA-N
MW459.47 g/mol
LogP4.66
Rot. Bonds7

About [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate

[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate (PubChem CID 51966733) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate
PubChem CID51966733
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2COC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1C
InChIInChI=1S/C24H24F3N3O3/c1-15-9-10-18(11-16(15)2)22-19(13-30(29-22)20-7-5-4-6-8-20)14-33-23(32)17(3)28-21(31)12-24(25,26)27/h4-11,13,17H,12,14H2,1-3H3,(H,28,31)/t17-/m1/s1
InChIKeyFCLIPOWFASWHGP-QGZVFWFLSA-N
XLogP4.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
CID 2505023
2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 34881763
3-amino-N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119696316
3-(3,4-dimethylphenyl)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 9227765
1-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 112796807
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetate
CID 9128848
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-2-imidazol-1-yl-N-methylpropanamide
CID 47047950
3-(3,4-dimethylphenyl)-N-[2-(ethylamino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 9224757
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide
CID 55869482
3-(3,4-dimethylphenyl)-N-methoxy-N-methyl-1-phenylpyrazole-4-carboxamide
CID 43007655
(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate (CID 51966733) is [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate is Cc1ccc(-c2nn(-c3ccccc3)cc2COC(=O)[C@@H](C)NC(=O)CC(F)(F)F)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate?
The InChIKey is FCLIPOWFASWHGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-15-9-10-18(11-16(15)2)22-19(13-30(29-22)20-7-5-4-6-8-20)14-33-23(32)17(3)28-21(31)12-24(25,26)27/h4-11,13,17H,12,14H2,1-3H3,(H,28,31)/t17-/m1/s1.
What are the key properties of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate?
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate has a molecular weight of 459.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate is sourced from PubChem (CID 51966733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).