3-pyrazol-1-ylpropyl 4-tert-butylbenzoate

C17H22N2O2 — CID 86900951

IUPAC3-pyrazol-1-ylpropyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCCn2cccn2)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)15-8-6-14(7-9-15)16(20)21-13-5-12-19-11-4-10-18-19/h4,6-11H,5,12-13H2,1-3H3
InChIKeyQRDJRCVNSRBLAG-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.43
Rot. Bonds5

About 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate

3-pyrazol-1-ylpropyl 4-tert-butylbenzoate (PubChem CID 86900951) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name3-pyrazol-1-ylpropyl 4-tert-butylbenzoate
PubChem CID86900951
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-pyrazol-1-ylpropyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCCCn2cccn2)cc1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)15-8-6-14(7-9-15)16(20)21-13-5-12-19-11-4-10-18-19/h4,6-11H,5,12-13H2,1-3H3
InChIKeyQRDJRCVNSRBLAG-UHFFFAOYSA-N
XLogP3.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.43
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

3-pyrazol-1-ylpropyl 2-methyl-6-oxo-1H-pyridine-4-carboxylate
CID 75519742
tridecyl 4-tert-butylbenzoate
CID 91724016
2-pyrazol-1-ylethyl 3-amino-4-chlorobenzoate
CID 47487654
3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 86900926
3-(dimethylamino)propyl 4-tert-butylbenzoate;hydrochloride
CID 2928394
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
3-pyrazol-1-ylpropyl 3-phenylthiophene-2-carboxylate
CID 86900949
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
N-[(2R)-2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-pyrazol-1-ylpropanamide
CID 97227838
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
2-pyrazol-1-ylethyl 1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylate
CID 86862433

Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate?
The IUPAC name of 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate (CID 86900951) is 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate.
What is the SMILES notation for 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate?
The canonical SMILES for 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCCCn2cccn2)cc1.
What is the InChIKey of 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate?
The InChIKey is QRDJRCVNSRBLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)15-8-6-14(7-9-15)16(20)21-13-5-12-19-11-4-10-18-19/h4,6-11H,5,12-13H2,1-3H3.
What are the key properties of 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate?
3-pyrazol-1-ylpropyl 4-tert-butylbenzoate has a molecular weight of 286.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylpropyl 4-tert-butylbenzoate is sourced from PubChem (CID 86900951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).