ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H24F3N3O4 — CID 55649604

IUPACethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCCOC(C)C)cc2)c1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4/c1-4-29-19(28)16-12-25-26(17(16)20(21,22)23)15-8-6-14(7-9-15)18(27)24-10-5-11-30-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,27)
InChIKeyAKUNJBLZZZNJDX-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.61
Rot. Bonds9

About ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55649604) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55649604
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Nameethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCCCOC(C)C)cc2)c1C(F)(F)F
InChIInChI=1S/C20H24F3N3O4/c1-4-29-19(28)16-12-25-26(17(16)20(21,22)23)15-8-6-14(7-9-15)18(27)24-10-5-11-30-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,27)
InChIKeyAKUNJBLZZZNJDX-UHFFFAOYSA-N
XLogP3.61
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55649604) is ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCCCOC(C)C)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is AKUNJBLZZZNJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-4-29-19(28)16-12-25-26(17(16)20(21,22)23)15-8-6-14(7-9-15)18(27)24-10-5-11-30-13(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,27).
What are the key properties of ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 427.42 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55649604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).