2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid

C10H13N3O3 — CID 43356326

IUPAC2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C10H13N3O3/c1-12(7-10(15)16)9(14)4-3-8-5-11-13(2)6-8/h3-6H,7H2,1-2H3,(H,15,16)/b4-3+
InChIKeySHWLFRJYPOKADH-ONEGZZNKSA-N
MW223.23 g/mol
LogP-0.02
Rot. Bonds4

About 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid

2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 43356326) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
PubChem CID43356326
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C10H13N3O3/c1-12(7-10(15)16)9(14)4-3-8-5-11-13(2)6-8/h3-6H,7H2,1-2H3,(H,15,16)/b4-3+
InChIKeySHWLFRJYPOKADH-ONEGZZNKSA-N
XLogP-0.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (CID 43356326) is 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is CN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is SHWLFRJYPOKADH-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-12(7-10(15)16)9(14)4-3-8-5-11-13(2)6-8/h3-6H,7H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 223.23 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 43356326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).