ethyl butanoate;1H-pyrazole

C9H16N2O2 — CID 174319781

IUPACethyl butanoate;1H-pyrazole
SMILESCCCC(=O)OCC.c1cn[nH]c1
InChIInChI=1S/C6H12O2.C3H4N2/c1-3-5-6(7)8-4-2;1-2-4-5-3-1/h3-5H2,1-2H3;1-3H,(H,4,5)
InChIKeyVBXCOIATJDKSBY-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.76
Rot. Bonds3

About ethyl butanoate;1H-pyrazole

ethyl butanoate;1H-pyrazole (PubChem CID 174319781) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is ethyl butanoate;1H-pyrazole.

Molecular Properties

Compound Nameethyl butanoate;1H-pyrazole
PubChem CID174319781
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameethyl butanoate;1H-pyrazole
SMILESCCCC(=O)OCC.c1cn[nH]c1
InChIInChI=1S/C6H12O2.C3H4N2/c1-3-5-6(7)8-4-2;1-2-4-5-3-1/h3-5H2,1-2H3;1-3H,(H,4,5)
InChIKeyVBXCOIATJDKSBY-UHFFFAOYSA-N
XLogP1.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
butane-2,3-dione;ethyl butanoate
CID 158568600
ethoxyethane;1H-pyrazole
CID 69415908
ethyl butanoate;ethyl propanoate
CID 159309203
CID 158385826
CID 158385826
ethyl pentanoate;1H-imidazole
CID 175410949
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl butanoate;formic acid
CID 160963123
oxalic acid;1H-pyrazole
CID 19047607
ethyl octanoate;1H-imidazole
CID 175401289
ethyl butanoate;quinoline
CID 174829531

Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;1H-pyrazole?
The IUPAC name of ethyl butanoate;1H-pyrazole (CID 174319781) is ethyl butanoate;1H-pyrazole.
What is the SMILES notation for ethyl butanoate;1H-pyrazole?
The canonical SMILES for ethyl butanoate;1H-pyrazole is CCCC(=O)OCC.c1cn[nH]c1.
What is the InChIKey of ethyl butanoate;1H-pyrazole?
The InChIKey is VBXCOIATJDKSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H4N2/c1-3-5-6(7)8-4-2;1-2-4-5-3-1/h3-5H2,1-2H3;1-3H,(H,4,5).
What are the key properties of ethyl butanoate;1H-pyrazole?
ethyl butanoate;1H-pyrazole has a molecular weight of 184.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;1H-pyrazole is sourced from PubChem (CID 174319781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).