ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate

C25H29N3O4 — CID 118736199

IUPACethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCC)nn2-c2ccccc2)c1
InChIInChI=1S/C25H29N3O4/c1-3-5-6-10-16-26-25(30)32-21-15-11-12-19(17-21)23-18-22(24(29)31-4-2)27-28(23)20-13-8-7-9-14-20/h7-9,11-15,17-18H,3-6,10,16H2,1-2H3,(H,26,30)
InChIKeyNEAAQHPGSLMFAF-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.38
Rot. Bonds10

About ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate

ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 118736199) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
PubChem CID118736199
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate
SMILESCCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCC)nn2-c2ccccc2)c1
InChIInChI=1S/C25H29N3O4/c1-3-5-6-10-16-26-25(30)32-21-15-11-12-19(17-21)23-18-22(24(29)31-4-2)27-28(23)20-13-8-7-9-14-20/h7-9,11-15,17-18H,3-6,10,16H2,1-2H3,(H,26,30)
InChIKeyNEAAQHPGSLMFAF-UHFFFAOYSA-N
XLogP5.38
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate (CID 118736199) is ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate is CCCCCCNC(=O)Oc1cccc(-c2cc(C(=O)OCC)nn2-c2ccccc2)c1.
What is the InChIKey of ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is NEAAQHPGSLMFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-5-6-10-16-26-25(30)32-21-15-11-12-19(17-21)23-18-22(24(29)31-4-2)27-28(23)20-13-8-7-9-14-20/h7-9,11-15,17-18H,3-6,10,16H2,1-2H3,(H,26,30).
What are the key properties of ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate?
ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(hexylcarbamoyloxy)phenyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 118736199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).