[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C22H19ClF3N3O3 — CID 4843425

IUPAC[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H19ClF3N3O3/c1-12-19(13(2)29(28-12)16-7-5-4-6-8-16)21(31)32-14(3)20(30)27-18-11-15(22(24,25)26)9-10-17(18)23/h4-11,14H,1-3H3,(H,27,30)
InChIKeyCBVWZFQDIYELFA-UHFFFAOYSA-N
MW465.86 g/mol
LogP5.35
Rot. Bonds5

About [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 4843425) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID4843425
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H19ClF3N3O3/c1-12-19(13(2)29(28-12)16-7-5-4-6-8-16)21(31)32-14(3)20(30)27-18-11-15(22(24,25)26)9-10-17(18)23/h4-11,14H,1-3H3,(H,27,30)
InChIKeyCBVWZFQDIYELFA-UHFFFAOYSA-N
XLogP5.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 4843425) is [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(C)c1C(=O)OC(C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is CBVWZFQDIYELFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3/c1-12-19(13(2)29(28-12)16-7-5-4-6-8-16)21(31)32-14(3)20(30)27-18-11-15(22(24,25)26)9-10-17(18)23/h4-11,14H,1-3H3,(H,27,30).
What are the key properties of [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 465.86 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4843425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).