2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid

C12H18ClN3O2 — CID 79277329

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C12H18ClN3O2/c1-4-6-15(8-11(17)18)7-10-12(13)9(3)14-16(10)5-2/h4H,1,5-8H2,2-3H3,(H,17,18)
InChIKeyHWCPSQWDFUNEJQ-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.94
Rot. Bonds7

About 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79277329) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79277329
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C12H18ClN3O2/c1-4-6-15(8-11(17)18)7-10-12(13)9(3)14-16(10)5-2/h4H,1,5-8H2,2-3H3,(H,17,18)
InChIKeyHWCPSQWDFUNEJQ-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.94
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-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 79277477
2-[(3-ethylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79277136
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589719
2-[(5-chloro-1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79276224
2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276968
2-[(4-methyl-1,2-thiazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 166291479
2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276878
2-[(1-butan-2-ylpyrazol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276299
2-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79275814
5-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-methylpentan-1-amine
CID 107205022
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
5-[2-(bromomethyl)-2-methylbut-3-enyl]-4-chloro-1-ethyl-3-methylpyrazole
CID 102642292

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid (CID 79277329) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is HWCPSQWDFUNEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-4-6-15(8-11(17)18)7-10-12(13)9(3)14-16(10)5-2/h4H,1,5-8H2,2-3H3,(H,17,18).
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 271.75 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).