ethyl 4-pyrazol-1-ylbutanoate

C9H14N2O2 — CID 3066547

IUPACethyl 4-pyrazol-1-ylbutanoate
SMILESCCOC(=O)CCCn1cccn1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h4,6,8H,2-3,5,7H2,1H3
InChIKeyFGGKUMKJPXBPNS-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.23
Rot. Bonds5

About ethyl 4-pyrazol-1-ylbutanoate

ethyl 4-pyrazol-1-ylbutanoate (PubChem CID 3066547) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 4-pyrazol-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-pyrazol-1-ylbutanoate
PubChem CID3066547
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameethyl 4-pyrazol-1-ylbutanoate
SMILESCCOC(=O)CCCn1cccn1
InChIInChI=1S/C9H14N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h4,6,8H,2-3,5,7H2,1H3
InChIKeyFGGKUMKJPXBPNS-UHFFFAOYSA-N
XLogP1.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazole-1-butyric acid
CID 3066548
3-(1H-Pyrazol-1-yl)butanoic acid
CID 3159310
1-(1-Ethoxyethyl)-1H-pyrazole
CID 46941562
ethyl (Z)-3-pyrazol-1-ylprop-2-enoate
CID 46906568
Ethyl 2-(1H-pyrazol-1-yl)acetate
CID 4534671
sodium 2-(1H-pyrazol-1-yl)butanoate
CID 137952148
ethyl (3E)-2,2-difluoro-4-(1H-pyrazol-1-yl)but-3-enoate
CID 138040911
methyl 2-fluoro-3-(1H-pyrazol-1-yl)propanoate
CID 175669386
ethyl 4-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)-4-oxobutanoate
CID 52907328
ethyl 3-(1H-pyrazol-1-yl)propanoate
CID 271435
1-(1h-Pyrazol-1-yl)ethyl acetate
CID 12174665
1-(Oxolan-2-yl)pyrazole
CID 12299726

Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrazol-1-ylbutanoate?
The IUPAC name of ethyl 4-pyrazol-1-ylbutanoate (CID 3066547) is ethyl 4-pyrazol-1-ylbutanoate.
What is the SMILES notation for ethyl 4-pyrazol-1-ylbutanoate?
The canonical SMILES for ethyl 4-pyrazol-1-ylbutanoate is CCOC(=O)CCCn1cccn1.
What is the InChIKey of ethyl 4-pyrazol-1-ylbutanoate?
The InChIKey is FGGKUMKJPXBPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-13-9(12)5-3-7-11-8-4-6-10-11/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of ethyl 4-pyrazol-1-ylbutanoate?
ethyl 4-pyrazol-1-ylbutanoate has a molecular weight of 182.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrazol-1-ylbutanoate is sourced from PubChem (CID 3066547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).