ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate

C22H31N3O4 — CID 71958284

IUPACethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOCCCNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2C(C)(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-6-28-14-8-13-23-20(26)16-9-11-17(12-10-16)25-19(22(3,4)5)15-18(24-25)21(27)29-7-2/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,26)
InChIKeyAGAURJSAJBAIDU-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.50
Rot. Bonds9

About ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate

ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate (PubChem CID 71958284) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate
PubChem CID71958284
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nameethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate
SMILESCCOCCCNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2C(C)(C)C)cc1
InChIInChI=1S/C22H31N3O4/c1-6-28-14-8-13-23-20(26)16-9-11-17(12-10-16)25-19(22(3,4)5)15-18(24-25)21(27)29-7-2/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,26)
InChIKeyAGAURJSAJBAIDU-UHFFFAOYSA-N
XLogP3.50
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.50
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 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate (CID 71958284) is ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate is CCOCCCNC(=O)c1ccc(-n2nc(C(=O)OCC)cc2C(C)(C)C)cc1.
What is the InChIKey of ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is AGAURJSAJBAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-28-14-8-13-23-20(26)16-9-11-17(12-10-16)25-19(22(3,4)5)15-18(24-25)21(27)29-7-2/h9-12,15H,6-8,13-14H2,1-5H3,(H,23,26).
What are the key properties of ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-[4-(3-ethoxypropylcarbamoyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 71958284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).