2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid

C11H17N3O2 — CID 79276968

IUPAC2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cnn(CC)c1
InChIInChI=1S/C11H17N3O2/c1-3-5-13(9-11(15)16)7-10-6-12-14(4-2)8-10/h3,6,8H,1,4-5,7,9H2,2H3,(H,15,16)
InChIKeyMDPGAOQSTYZTJV-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.98
Rot. Bonds7

About 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid

2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276968) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276968
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cnn(CC)c1
InChIInChI=1S/C11H17N3O2/c1-3-5-13(9-11(15)16)7-10-6-12-14(4-2)8-10/h3,6,8H,1,4-5,7,9H2,2H3,(H,15,16)
InChIKeyMDPGAOQSTYZTJV-UHFFFAOYSA-N
XLogP0.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276875
2-[(3-ethylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79277136
2-[N-[(1-ethylpyrazol-4-yl)methyl]anilino]acetic acid
CID 62128174
2-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]acetic acid
CID 62125880
2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276878
2-[(1-ethylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 62128238
2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79285897
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19619348
1,4-diethylpyrazole;ethane
CID 143641951
2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79276224
2-[[ethyl-[(1-ethylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 121496520
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid (CID 79276968) is 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cnn(CC)c1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is MDPGAOQSTYZTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-3-5-13(9-11(15)16)7-10-6-12-14(4-2)8-10/h3,6,8H,1,4-5,7,9H2,2H3,(H,15,16).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 223.28 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).