tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate

C13H22N2O3 — CID 139448290

IUPACtert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate
SMILESCC(O)CCCc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H22N2O3/c1-10(16)6-5-7-11-8-9-15(14-11)12(17)18-13(2,3)4/h8-10,16H,5-7H2,1-4H3
InChIKeyWAEFIBIZKDTXOR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate

tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate (PubChem CID 139448290) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate
PubChem CID139448290
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate
SMILESCC(O)CCCc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H22N2O3/c1-10(16)6-5-7-11-8-9-15(14-11)12(17)18-13(2,3)4/h8-10,16H,5-7H2,1-4H3
InChIKeyWAEFIBIZKDTXOR-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US11365192, Example 51-2
CID 156323835
Ethyl 5-butylpyrazole-1-carboxylate
CID 138979149
4-[1-(Tert-butoxycarbonyl)-1H-pyrazol-3-yl]butanoic acid
CID 57907411
CID 58126669
CID 58126669
Tert-butyl 3-propylpyrazole-1-carboxylate
CID 58268145
prop-2-enyl (2R,4R)-4-hydroxy-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 67705703
4-[2-(2-Trimethylsilylethoxymethyl)pyrazol-3-yl]butan-1-ol
CID 140760738
Ethyl 3-ethylpyrazole-1-carboxylate
CID 141329018
Propyl 3-ethylpyrazole-1-carboxylate
CID 141329020
3-Butylpyrazole-1-carboxylic acid
CID 142269699
Tert-butyl 3-(3-hydroxypropyl)pyrazole-1-carboxylate
CID 142757661
Tert-butyl 5-ethylpyrazole-1-carboxylate
CID 145196972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate (CID 139448290) is tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate is CC(O)CCCc1ccn(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate?
The InChIKey is WAEFIBIZKDTXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(16)6-5-7-11-8-9-15(14-11)12(17)18-13(2,3)4/h8-10,16H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate?
tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxypentyl)pyrazole-1-carboxylate is sourced from PubChem (CID 139448290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).