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

C12H15N3O3 — CID 54946215

IUPAC2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1cc(/C=C/C(=O)N(CC(=O)O)C2CC2)cn1
InChIInChI=1S/C12H15N3O3/c1-14-7-9(6-13-14)2-5-11(16)15(8-12(17)18)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3,(H,17,18)/b5-2+
InChIKeyTYHNFZJEHOHZBX-GORDUTHDSA-N
MW249.27 g/mol
LogP0.51
Rot. Bonds5

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

2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 54946215) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
PubChem CID54946215
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1cc(/C=C/C(=O)N(CC(=O)O)C2CC2)cn1
InChIInChI=1S/C12H15N3O3/c1-14-7-9(6-13-14)2-5-11(16)15(8-12(17)18)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3,(H,17,18)/b5-2+
InChIKeyTYHNFZJEHOHZBX-GORDUTHDSA-N
XLogP0.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.51
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-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (CID 54946215) is 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is Cn1cc(/C=C/C(=O)N(CC(=O)O)C2CC2)cn1.
What is the InChIKey of 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is TYHNFZJEHOHZBX-GORDUTHDSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-7-9(6-13-14)2-5-11(16)15(8-12(17)18)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3,(H,17,18)/b5-2+.
What are the key properties of 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 54946215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).