1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid

C20H26N2O4 — CID 175327203

IUPAC1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(CCCCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)17-14-16(18(23)24)22(21-17)12-8-5-9-13-26-19(25)15-10-6-4-7-11-15/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3,(H,23,24)
InChIKeyGONOARIZWIIVDP-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.91
Rot. Bonds8

About 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid

1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid (PubChem CID 175327203) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid
PubChem CID175327203
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(CCCCCOC(=O)c2ccccc2)n1
InChIInChI=1S/C20H26N2O4/c1-20(2,3)17-14-16(18(23)24)22(21-17)12-8-5-9-13-26-19(25)15-10-6-4-7-11-15/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3,(H,23,24)
InChIKeyGONOARIZWIIVDP-UHFFFAOYSA-N
XLogP3.91
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid
CID 66729253
CID 172820816
CID 172820816
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
hexyl benzoate
CID 23235
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
butyl benzoate;hexyl benzoate
CID 22163024
4,4-dimethylpentyl benzoate
CID 138733970
CID 162308343
CID 162308343
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid (CID 175327203) is 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(CCCCCOC(=O)c2ccccc2)n1.
What is the InChIKey of 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid?
The InChIKey is GONOARIZWIIVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-20(2,3)17-14-16(18(23)24)22(21-17)12-8-5-9-13-26-19(25)15-10-6-4-7-11-15/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3,(H,23,24).
What are the key properties of 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid?
1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzoyloxypentyl)-3-tert-butylpyrazole-5-carboxylic acid is sourced from PubChem (CID 175327203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).