ethyl 2-(1H-pyrazol-4-yl)propanoate

C8H12N2O2 — CID 141071192

IUPACethyl 2-(1H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1cn[nH]c1
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)6(2)7-4-9-10-5-7/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyZMELEJYDQCRFJL-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.08
Rot. Bonds3

About ethyl 2-(1H-pyrazol-4-yl)propanoate

ethyl 2-(1H-pyrazol-4-yl)propanoate (PubChem CID 141071192) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 2-(1H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(1H-pyrazol-4-yl)propanoate
PubChem CID141071192
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 2-(1H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1cn[nH]c1
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)6(2)7-4-9-10-5-7/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyZMELEJYDQCRFJL-UHFFFAOYSA-N
XLogP1.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxyethyl)-1H-pyrazole
CID 58483119
2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 127255517
Methyl 2-(1H-pyrazol-4-yl)acetate hydrochloride
CID 146026756
2-(1H-pyrazol-4-yl)acetic acid
CID 20555351
Ethyl 2,2-difluoro-2-(1H-pyrazol-4-yl)acetate
CID 100023856
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid
CID 105430059
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid hydrochloride
CID 155858282
Ethyl 2-(1H-pyrazol-4-yl)acetate
CID 20555345
2-fluoro-2-(1H-pyrazol-4-yl)acetic acid
CID 165960933
2-(1H-pyrazol-4-yl)propanoic acid
CID 22665962
(2R)-2-amino-2-(1H-pyrazol-4-yl)propanoic acid
CID 57250697
methyl 2-(1H-pyrazol-4-yl)acetate
CID 58189211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-pyrazol-4-yl)propanoate?
The IUPAC name of ethyl 2-(1H-pyrazol-4-yl)propanoate (CID 141071192) is ethyl 2-(1H-pyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(1H-pyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(1H-pyrazol-4-yl)propanoate is CCOC(=O)C(C)c1cn[nH]c1.
What is the InChIKey of ethyl 2-(1H-pyrazol-4-yl)propanoate?
The InChIKey is ZMELEJYDQCRFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-12-8(11)6(2)7-4-9-10-5-7/h4-6H,3H2,1-2H3,(H,9,10).
What are the key properties of ethyl 2-(1H-pyrazol-4-yl)propanoate?
ethyl 2-(1H-pyrazol-4-yl)propanoate has a molecular weight of 168.20 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 141071192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).