3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid

C8H10N2O2 — CID 70102215

IUPAC3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid
SMILESCCc1[nH]ncc1C=CC(=O)O
InChIInChI=1S/C8H10N2O2/c1-2-7-6(5-9-10-7)3-4-8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyTUYZNRMFMUAUQC-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.07
Rot. Bonds3

About 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid

3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid (PubChem CID 70102215) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid
PubChem CID70102215
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid
SMILESCCc1[nH]ncc1C=CC(=O)O
InChIInChI=1S/C8H10N2O2/c1-2-7-6(5-9-10-7)3-4-8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyTUYZNRMFMUAUQC-UHFFFAOYSA-N
XLogP1.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1Z)-buta-1,3-dienyl]-5-ethyl-1H-pyrazole
CID 129022673
(E)-3-(4-ethylpyrimidin-5-yl)prop-2-enoic acid
CID 59484626
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-(2,5-diethylphenyl)prop-2-enoic acid
CID 73455983
(E)-3-[5-(5-chlorothiophen-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19973531
(E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 138634706
3-[4-ethyl-2,5-di(propan-2-yl)phenyl]prop-2-enoic acid
CID 70015103
(E)-3-(5-propylpyrimidin-2-yl)prop-2-enoic acid
CID 90475614
(E)-3-(2-ethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 82514719
4-chloro-5-ethyl-1H-pyrazole;ethane
CID 176927046
(E)-3-(7-ethyl-1H-indol-3-yl)prop-2-enoic acid
CID 76847871
5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid
CID 22477715

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid (CID 70102215) is 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid is CCc1[nH]ncc1C=CC(=O)O.
What is the InChIKey of 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
The InChIKey is TUYZNRMFMUAUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-7-6(5-9-10-7)3-4-8(11)12/h3-5H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid?
3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1H-pyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 70102215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).