[4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate

C16H19N3O4 — CID 56783368

IUPAC[4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)Nc1ccc(OC(=O)c2cc(C)nn2CC)cc1
InChIInChI=1S/C16H19N3O4/c1-4-19-14(10-11(3)18-19)15(20)23-13-8-6-12(7-9-13)17-16(21)22-5-2/h6-10H,4-5H2,1-3H3,(H,17,21)
InChIKeyIHJGGEUDZSFUDG-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.00
Rot. Bonds5

About [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate

[4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate (PubChem CID 56783368) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate
PubChem CID56783368
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)Nc1ccc(OC(=O)c2cc(C)nn2CC)cc1
InChIInChI=1S/C16H19N3O4/c1-4-19-14(10-11(3)18-19)15(20)23-13-8-6-12(7-9-13)17-16(21)22-5-2/h6-10H,4-5H2,1-3H3,(H,17,21)
InChIKeyIHJGGEUDZSFUDG-UHFFFAOYSA-N
XLogP3.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
The IUPAC name of [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate (CID 56783368) is [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
The canonical SMILES for [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate is CCOC(=O)Nc1ccc(OC(=O)c2cc(C)nn2CC)cc1.
What is the InChIKey of [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
The InChIKey is IHJGGEUDZSFUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-19-14(10-11(3)18-19)15(20)23-13-8-6-12(7-9-13)17-16(21)22-5-2/h6-10H,4-5H2,1-3H3,(H,17,21).
What are the key properties of [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate?
[4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxycarbonylamino)phenyl] 2-ethyl-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 56783368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).