2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate

C14H24N2O3 — CID 60554709

IUPAC2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCCOCCC(C)C)n[nH]1
InChIInChI=1S/C14H24N2O3/c1-4-5-12-10-13(16-15-12)14(17)19-9-8-18-7-6-11(2)3/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyUOJFQAFMKBRJKD-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.58
Rot. Bonds9

About 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate

2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate (PubChem CID 60554709) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate
PubChem CID60554709
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCCOCCC(C)C)n[nH]1
InChIInChI=1S/C14H24N2O3/c1-4-5-12-10-13(16-15-12)14(17)19-9-8-18-7-6-11(2)3/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyUOJFQAFMKBRJKD-UHFFFAOYSA-N
XLogP2.58
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate
CID 154824404
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55601702
[2-oxo-2-(prop-2-ynylamino)ethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546370
ethyl 5-pentadecyl-1H-pyrazole-3-carboxylate
CID 70581029
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546952
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55563304
2-(3-methylbutoxy)ethyl 3,5-dimethylbenzoate
CID 140608552
3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate
CID 87044338
bis[2-(2-hydroxyethoxy)ethyl] 1H-pyrazole-3,5-dicarboxylate
CID 10882138
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 30657196
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate (CID 60554709) is 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate is CCCc1cc(C(=O)OCCOCCC(C)C)n[nH]1.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate?
The InChIKey is UOJFQAFMKBRJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-4-5-12-10-13(16-15-12)14(17)19-9-8-18-7-6-11(2)3/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate?
2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 5-propyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 60554709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).