4-phenylbutyl 4-cyanopyrazole-1-carboxylate

C15H15N3O2 — CID 118709008

IUPAC4-phenylbutyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCCCCc2ccccc2)c1
InChIInChI=1S/C15H15N3O2/c16-10-14-11-17-18(12-14)15(19)20-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyXLQTWTDBODFVPM-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.76
Rot. Bonds5

About 4-phenylbutyl 4-cyanopyrazole-1-carboxylate

4-phenylbutyl 4-cyanopyrazole-1-carboxylate (PubChem CID 118709008) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-phenylbutyl 4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl 4-cyanopyrazole-1-carboxylate
PubChem CID118709008
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-phenylbutyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCCCCc2ccccc2)c1
InChIInChI=1S/C15H15N3O2/c16-10-14-11-17-18(12-14)15(19)20-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyXLQTWTDBODFVPM-UHFFFAOYSA-N
XLogP2.76
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-cyanopyrazole-1-carboxylate?
The IUPAC name of 4-phenylbutyl 4-cyanopyrazole-1-carboxylate (CID 118709008) is 4-phenylbutyl 4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for 4-phenylbutyl 4-cyanopyrazole-1-carboxylate?
The canonical SMILES for 4-phenylbutyl 4-cyanopyrazole-1-carboxylate is N#Cc1cnn(C(=O)OCCCCc2ccccc2)c1.
What is the InChIKey of 4-phenylbutyl 4-cyanopyrazole-1-carboxylate?
The InChIKey is XLQTWTDBODFVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-10-14-11-17-18(12-14)15(19)20-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-9H2.
What are the key properties of 4-phenylbutyl 4-cyanopyrazole-1-carboxylate?
4-phenylbutyl 4-cyanopyrazole-1-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl 4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 118709008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).