[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate

C25H23F3N4O3 — CID 134415837

IUPAC[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(OC(=O)Cc1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H23F3N4O3/c1-14-19(18-11-7-8-12-20(18)29-14)13-21(33)35-23(25(26,27)28)24(34)30-22-15(2)31-32(16(22)3)17-9-5-4-6-10-17/h4-12,23,29H,13H2,1-3H3,(H,30,34)
InChIKeyJBVBQGISBFEFTC-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.93
Rot. Bonds6

About [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate

[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate (PubChem CID 134415837) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate
PubChem CID134415837
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C(OC(=O)Cc1c(C)[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C25H23F3N4O3/c1-14-19(18-11-7-8-12-20(18)29-14)13-21(33)35-23(25(26,27)28)24(34)30-22-15(2)31-32(16(22)3)17-9-5-4-6-10-17/h4-12,23,29H,13H2,1-3H3,(H,30,34)
InChIKeyJBVBQGISBFEFTC-UHFFFAOYSA-N
XLogP4.93
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate?
The IUPAC name of [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate (CID 134415837) is [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate.
What is the SMILES notation for [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate?
The canonical SMILES for [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)C(OC(=O)Cc1c(C)[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate?
The InChIKey is JBVBQGISBFEFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-14-19(18-11-7-8-12-20(18)29-14)13-21(33)35-23(25(26,27)28)24(34)30-22-15(2)31-32(16(22)3)17-9-5-4-6-10-17/h4-12,23,29H,13H2,1-3H3,(H,30,34).
What are the key properties of [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate?
[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate has a molecular weight of 484.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-1,1,1-trifluoro-3-oxopropan-2-yl] 2-(2-methyl-1H-indol-3-yl)acetate is sourced from PubChem (CID 134415837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).