5-phenylpentyl 4-methylpyrazole-1-carboxylate

C16H20N2O2 — CID 118709018

IUPAC5-phenylpentyl 4-methylpyrazole-1-carboxylate
SMILESCc1cnn(C(=O)OCCCCCc2ccccc2)c1
InChIInChI=1S/C16H20N2O2/c1-14-12-17-18(13-14)16(19)20-11-7-3-6-10-15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyQZSIXLVNXSWYIH-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.59
Rot. Bonds6

About 5-phenylpentyl 4-methylpyrazole-1-carboxylate

5-phenylpentyl 4-methylpyrazole-1-carboxylate (PubChem CID 118709018) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-phenylpentyl 4-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Name5-phenylpentyl 4-methylpyrazole-1-carboxylate
PubChem CID118709018
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-phenylpentyl 4-methylpyrazole-1-carboxylate
SMILESCc1cnn(C(=O)OCCCCCc2ccccc2)c1
InChIInChI=1S/C16H20N2O2/c1-14-12-17-18(13-14)16(19)20-11-7-3-6-10-15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3
InChIKeyQZSIXLVNXSWYIH-UHFFFAOYSA-N
XLogP3.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.59
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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Related Compounds

4-Phenylbutyl pyrazole-1-carboxylate
CID 118709006
4-Phenylbutyl 4-cyanopyrazole-1-carboxylate
CID 118709008
3-Phenylpropyl 4-cyanopyrazole-1-carboxylate
CID 118709013
5-Phenylpentyl 4-cyanopyrazole-1-carboxylate
CID 118709019
3-Phenylpropyl pyrazole-1-carboxylate
CID 15190816
4-Phenylbutyl 4-methylpyrazole-1-carboxylate
CID 118709007
3-Phenylpropyl 4-methylpyrazole-1-carboxylate
CID 118709012
5-Phenylpentyl pyrazole-1-carboxylate
CID 118709017
(4-Phenylphenyl)methyl pyrazole-1-carboxylate
CID 118709029
(4-Phenylphenyl)methyl 4-methylpyrazole-1-carboxylate
CID 118709030
(4-Phenylphenyl)methyl 4-cyanopyrazole-1-carboxylate
CID 118709031
(4-Methylphenyl)methyl pyrazole-1-carboxylate
CID 118709052

Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl 4-methylpyrazole-1-carboxylate?
The IUPAC name of 5-phenylpentyl 4-methylpyrazole-1-carboxylate (CID 118709018) is 5-phenylpentyl 4-methylpyrazole-1-carboxylate.
What is the SMILES notation for 5-phenylpentyl 4-methylpyrazole-1-carboxylate?
The canonical SMILES for 5-phenylpentyl 4-methylpyrazole-1-carboxylate is Cc1cnn(C(=O)OCCCCCc2ccccc2)c1.
What is the InChIKey of 5-phenylpentyl 4-methylpyrazole-1-carboxylate?
The InChIKey is QZSIXLVNXSWYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-14-12-17-18(13-14)16(19)20-11-7-3-6-10-15-8-4-2-5-9-15/h2,4-5,8-9,12-13H,3,6-7,10-11H2,1H3.
What are the key properties of 5-phenylpentyl 4-methylpyrazole-1-carboxylate?
5-phenylpentyl 4-methylpyrazole-1-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl 4-methylpyrazole-1-carboxylate is sourced from PubChem (CID 118709018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).