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

C12H18BrN3O2 — CID 79277477

IUPAC2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H18BrN3O2/c1-4-6-16(8-11(17)18)7-10-12(13)9(5-2)14-15(10)3/h4H,1,5-8H2,2-3H3,(H,17,18)
InChIKeyFCHPQPWOYXUMQP-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.82
Rot. Bonds7

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

2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79277477) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79277477
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1c(Br)c(CC)nn1C
InChIInChI=1S/C12H18BrN3O2/c1-4-6-16(8-11(17)18)7-10-12(13)9(5-2)14-15(10)3/h4H,1,5-8H2,2-3H3,(H,17,18)
InChIKeyFCHPQPWOYXUMQP-UHFFFAOYSA-N
XLogP1.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid (CID 79277477) is 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1c(Br)c(CC)nn1C.
What is the InChIKey of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is FCHPQPWOYXUMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-4-6-16(8-11(17)18)7-10-12(13)9(5-2)14-15(10)3/h4H,1,5-8H2,2-3H3,(H,17,18).
What are the key properties of 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid?
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 316.20 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).