ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate

C22H21ClF3N3O3 — CID 152541398

IUPACethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(CC)CN(C(=O)Nc2ccccc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H21ClF3N3O3/c1-3-21(19(30)32-4-2)13-29(20(31)27-15-8-6-5-7-9-15)28-18(21)14-10-11-16(17(23)12-14)22(24,25)26/h5-12H,3-4,13H2,1-2H3,(H,27,31)
InChIKeyYLPSZTFFTYRYTP-UHFFFAOYSA-N
MW467.88 g/mol
LogP5.57
Rot. Bonds5

About ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate (PubChem CID 152541398) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
PubChem CID152541398
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Nameethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(CC)CN(C(=O)Nc2ccccc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C22H21ClF3N3O3/c1-3-21(19(30)32-4-2)13-29(20(31)27-15-8-6-5-7-9-15)28-18(21)14-10-11-16(17(23)12-14)22(24,25)26/h5-12H,3-4,13H2,1-2H3,(H,27,31)
InChIKeyYLPSZTFFTYRYTP-UHFFFAOYSA-N
XLogP5.57
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate (CID 152541398) is ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate is CCOC(=O)C1(CC)CN(C(=O)Nc2ccccc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate?
The InChIKey is YLPSZTFFTYRYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-3-21(19(30)32-4-2)13-29(20(31)27-15-8-6-5-7-9-15)28-18(21)14-10-11-16(17(23)12-14)22(24,25)26/h5-12H,3-4,13H2,1-2H3,(H,27,31).
What are the key properties of ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate?
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate has a molecular weight of 467.88 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 152541398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).