tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate

C14H20N2O3 — CID 166561224

IUPACtert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate
SMILESCn1ncc(C#CCCCO)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)12-11(10-15-16(12)4)8-6-5-7-9-17/h10,17H,5,7,9H2,1-4H3
InChIKeyFEVGGZNTGQMCPK-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate

tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate (PubChem CID 166561224) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate
PubChem CID166561224
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nametert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate
SMILESCn1ncc(C#CCCCO)c1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)12-11(10-15-16(12)4)8-6-5-7-9-17/h10,17H,5,7,9H2,1-4H3
InChIKeyFEVGGZNTGQMCPK-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate (CID 166561224) is tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate is Cn1ncc(C#CCCCO)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is FEVGGZNTGQMCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)12-11(10-15-16(12)4)8-6-5-7-9-17/h10,17H,5,7,9H2,1-4H3.
What are the key properties of tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate?
tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-hydroxypent-1-ynyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166561224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).