butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate

C16H24N2O3 — CID 153410858

IUPACbutyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1ccc(OCC(C2CC2)C2CC2)n1
InChIInChI=1S/C16H24N2O3/c1-2-3-10-20-16(19)18-9-8-15(17-18)21-11-14(12-4-5-12)13-6-7-13/h8-9,12-14H,2-7,10-11H2,1H3
InChIKeyHIYUFNVDIZBADB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.48
Rot. Bonds8

About butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate

butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate (PubChem CID 153410858) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate
PubChem CID153410858
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebutyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate
SMILESCCCCOC(=O)n1ccc(OCC(C2CC2)C2CC2)n1
InChIInChI=1S/C16H24N2O3/c1-2-3-10-20-16(19)18-9-8-15(17-18)21-11-14(12-4-5-12)13-6-7-13/h8-9,12-14H,2-7,10-11H2,1H3
InChIKeyHIYUFNVDIZBADB-UHFFFAOYSA-N
XLogP3.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.48
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 butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate?
The IUPAC name of butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate (CID 153410858) is butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate.
What is the SMILES notation for butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate?
The canonical SMILES for butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate is CCCCOC(=O)n1ccc(OCC(C2CC2)C2CC2)n1.
What is the InChIKey of butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate?
The InChIKey is HIYUFNVDIZBADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-2-3-10-20-16(19)18-9-8-15(17-18)21-11-14(12-4-5-12)13-6-7-13/h8-9,12-14H,2-7,10-11H2,1H3.
What are the key properties of butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate?
butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2,2-dicyclopropylethoxy)pyrazole-1-carboxylate is sourced from PubChem (CID 153410858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).