ethyl 2-(1H-pyrazol-5-yl)butanoate

C9H14N2O2 — CID 176656785

IUPACethyl 2-(1H-pyrazol-5-yl)butanoate
SMILESCCOC(=O)C(CC)c1ccn[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-7(9(12)13-4-2)8-5-6-10-11-8/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyIXZFEGXDUBYVBH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds4

About ethyl 2-(1H-pyrazol-5-yl)butanoate

ethyl 2-(1H-pyrazol-5-yl)butanoate (PubChem CID 176656785) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-(1H-pyrazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(1H-pyrazol-5-yl)butanoate
PubChem CID176656785
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 2-(1H-pyrazol-5-yl)butanoate
SMILESCCOC(=O)C(CC)c1ccn[nH]1
InChIInChI=1S/C9H14N2O2/c1-3-7(9(12)13-4-2)8-5-6-10-11-8/h5-7H,3-4H2,1-2H3,(H,10,11)
InChIKeyIXZFEGXDUBYVBH-UHFFFAOYSA-N
XLogP1.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-(1H-pyrazol-5-yl)ethylamino]propanoate
CID 61498518
ethyl (2S)-2-amino-3-(1H-pyrazol-5-yl)propanoate
CID 94905304
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 2-acetamido-2-(1H-pyrazol-5-ylamino)acetate
CID 14860690
ethyl 2-(4-bromo-2-pyridinyl)butanoate
CID 163270998
ethyl 2-methyl-2-(1H-pyrazol-5-yl)propanoate
CID 162439676
ethyl 2-(4-butan-2-ylphenyl)butanoate
CID 10490801
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
1-(1H-pyrazol-5-yl)butyl formate
CID 174972402
ethyl 2-(2-aminophenyl)butanoate
CID 106988097
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
ethyl 2-thiophen-3-ylbutanoate
CID 12577566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-pyrazol-5-yl)butanoate?
The IUPAC name of ethyl 2-(1H-pyrazol-5-yl)butanoate (CID 176656785) is ethyl 2-(1H-pyrazol-5-yl)butanoate.
What is the SMILES notation for ethyl 2-(1H-pyrazol-5-yl)butanoate?
The canonical SMILES for ethyl 2-(1H-pyrazol-5-yl)butanoate is CCOC(=O)C(CC)c1ccn[nH]1.
What is the InChIKey of ethyl 2-(1H-pyrazol-5-yl)butanoate?
The InChIKey is IXZFEGXDUBYVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-7(9(12)13-4-2)8-5-6-10-11-8/h5-7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of ethyl 2-(1H-pyrazol-5-yl)butanoate?
ethyl 2-(1H-pyrazol-5-yl)butanoate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-pyrazol-5-yl)butanoate is sourced from PubChem (CID 176656785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).