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

C11H15N3O3 — CID 54901333

IUPAC2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C11H15N3O3/c1-3-14(8-11(16)17)10(15)5-4-9-6-12-13(2)7-9/h4-7H,3,8H2,1-2H3,(H,16,17)/b5-4+
InChIKeyDKGJSTRJEFGWHV-SNAWJCMRSA-N
MW237.26 g/mol
LogP0.37
Rot. Bonds5

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

2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 54901333) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
PubChem CID54901333
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C11H15N3O3/c1-3-14(8-11(16)17)10(15)5-4-9-6-12-13(2)7-9/h4-7H,3,8H2,1-2H3,(H,16,17)/b5-4+
InChIKeyDKGJSTRJEFGWHV-SNAWJCMRSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.37
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-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (CID 54901333) is 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is DKGJSTRJEFGWHV-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-3-14(8-11(16)17)10(15)5-4-9-6-12-13(2)7-9/h4-7H,3,8H2,1-2H3,(H,16,17)/b5-4+.
What are the key properties of 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 237.26 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 54901333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).