5-phenylpentyl 4-cyanopyrazole-1-carboxylate

C16H17N3O2 — CID 118709019

IUPAC5-phenylpentyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCCCCCc2ccccc2)c1
InChIInChI=1S/C16H17N3O2/c17-11-15-12-18-19(13-15)16(20)21-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyKFIVTLOCHJJWNL-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.15
Rot. Bonds6

About 5-phenylpentyl 4-cyanopyrazole-1-carboxylate

5-phenylpentyl 4-cyanopyrazole-1-carboxylate (PubChem CID 118709019) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 5-phenylpentyl 4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Name5-phenylpentyl 4-cyanopyrazole-1-carboxylate
PubChem CID118709019
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name5-phenylpentyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCCCCCc2ccccc2)c1
InChIInChI=1S/C16H17N3O2/c17-11-15-12-18-19(13-15)16(20)21-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyKFIVTLOCHJJWNL-UHFFFAOYSA-N
XLogP3.15
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.15
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 5-phenylpentyl 4-cyanopyrazole-1-carboxylate?
The IUPAC name of 5-phenylpentyl 4-cyanopyrazole-1-carboxylate (CID 118709019) is 5-phenylpentyl 4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for 5-phenylpentyl 4-cyanopyrazole-1-carboxylate?
The canonical SMILES for 5-phenylpentyl 4-cyanopyrazole-1-carboxylate is N#Cc1cnn(C(=O)OCCCCCc2ccccc2)c1.
What is the InChIKey of 5-phenylpentyl 4-cyanopyrazole-1-carboxylate?
The InChIKey is KFIVTLOCHJJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-11-15-12-18-19(13-15)16(20)21-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2.
What are the key properties of 5-phenylpentyl 4-cyanopyrazole-1-carboxylate?
5-phenylpentyl 4-cyanopyrazole-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl 4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 118709019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).