4-phenylbutyl pyrazole-1-carboxylate

C14H16N2O2 — CID 118709006

IUPAC4-phenylbutyl pyrazole-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)n1cccn1
InChIInChI=1S/C14H16N2O2/c17-14(16-11-6-10-15-16)18-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2
InChIKeyHSMREXXLYRBNPF-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.89
Rot. Bonds5

About 4-phenylbutyl pyrazole-1-carboxylate

4-phenylbutyl pyrazole-1-carboxylate (PubChem CID 118709006) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-phenylbutyl pyrazole-1-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl pyrazole-1-carboxylate
PubChem CID118709006
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-phenylbutyl pyrazole-1-carboxylate
SMILESO=C(OCCCCc1ccccc1)n1cccn1
InChIInChI=1S/C14H16N2O2/c17-14(16-11-6-10-15-16)18-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2
InChIKeyHSMREXXLYRBNPF-UHFFFAOYSA-N
XLogP2.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-phenylbutyl pyrazole-1-carboxylate?
The IUPAC name of 4-phenylbutyl pyrazole-1-carboxylate (CID 118709006) is 4-phenylbutyl pyrazole-1-carboxylate.
What is the SMILES notation for 4-phenylbutyl pyrazole-1-carboxylate?
The canonical SMILES for 4-phenylbutyl pyrazole-1-carboxylate is O=C(OCCCCc1ccccc1)n1cccn1.
What is the InChIKey of 4-phenylbutyl pyrazole-1-carboxylate?
The InChIKey is HSMREXXLYRBNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-14(16-11-6-10-15-16)18-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2.
What are the key properties of 4-phenylbutyl pyrazole-1-carboxylate?
4-phenylbutyl pyrazole-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl pyrazole-1-carboxylate is sourced from PubChem (CID 118709006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).