[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

C21H18F3N3O3 — CID 7505986

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-13-19(14(2)27(26-13)17-6-4-3-5-7-17)25-18(28)12-30-20(29)15-8-10-16(11-9-15)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyBATFZDMONWSQQQ-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.30
Rot. Bonds5

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 7505986) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID7505986
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N3O3/c1-13-19(14(2)27(26-13)17-6-4-3-5-7-17)25-18(28)12-30-20(29)15-8-10-16(11-9-15)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyBATFZDMONWSQQQ-UHFFFAOYSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609729
Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
[2-(Methylamino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2427703
[2-(Benzhydrylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2447752
[2-(2-Acetylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4828877
[2-[[3,5-Dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602261
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968129
[2-(4-Fluoroanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 7997180
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 7505986) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is BATFZDMONWSQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13-19(14(2)27(26-13)17-6-4-3-5-7-17)25-18(28)12-30-20(29)15-8-10-16(11-9-15)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 417.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7505986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).