ethyl 4-(1H-pyrazol-5-yl)butanoate

C9H14N2O2 — CID 56999151

IUPACethyl 4-(1H-pyrazol-5-yl)butanoate
SMILESCCOC(=O)CCCc1ccn[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)5-3-4-8-6-7-10-11-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyNXKGWXUYUFSMEW-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.30
Rot. Bonds5

About ethyl 4-(1H-pyrazol-5-yl)butanoate

ethyl 4-(1H-pyrazol-5-yl)butanoate (PubChem CID 56999151) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 4-(1H-pyrazol-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(1H-pyrazol-5-yl)butanoate
PubChem CID56999151
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 4-(1H-pyrazol-5-yl)butanoate
SMILESCCOC(=O)CCCc1ccn[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)5-3-4-8-6-7-10-11-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyNXKGWXUYUFSMEW-UHFFFAOYSA-N
XLogP1.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(1H-pyrazol-5-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-pyrazol-5-yl)butanoate?
The IUPAC name of ethyl 4-(1H-pyrazol-5-yl)butanoate (CID 56999151) is ethyl 4-(1H-pyrazol-5-yl)butanoate.
What is the SMILES notation for ethyl 4-(1H-pyrazol-5-yl)butanoate?
The canonical SMILES for ethyl 4-(1H-pyrazol-5-yl)butanoate is CCOC(=O)CCCc1ccn[nH]1.
What is the InChIKey of ethyl 4-(1H-pyrazol-5-yl)butanoate?
The InChIKey is NXKGWXUYUFSMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-13-9(12)5-3-4-8-6-7-10-11-8/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of ethyl 4-(1H-pyrazol-5-yl)butanoate?
ethyl 4-(1H-pyrazol-5-yl)butanoate has a molecular weight of 182.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-pyrazol-5-yl)butanoate is sourced from PubChem (CID 56999151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).