ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate

C11H18N2O2 — CID 57435091

IUPACethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCC(C)C)[nH]n1
InChIInChI=1S/C11H18N2O2/c1-4-15-11(14)10-7-9(12-13-10)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyZDXLJRRATPHRIT-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.17
Rot. Bonds5

About ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate

ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate (PubChem CID 57435091) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate
PubChem CID57435091
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(CCC(C)C)[nH]n1
InChIInChI=1S/C11H18N2O2/c1-4-15-11(14)10-7-9(12-13-10)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyZDXLJRRATPHRIT-UHFFFAOYSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate (CID 57435091) is ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(CCC(C)C)[nH]n1.
What is the InChIKey of ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate?
The InChIKey is ZDXLJRRATPHRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-15-11(14)10-7-9(12-13-10)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate?
ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbutyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 57435091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).