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

C12H17N3O3 — CID 55123877

IUPAC2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESCN(C(=O)/C=C/c1cnn(C)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2,11(17)18)15(4)10(16)6-5-9-7-13-14(3)8-9/h5-8H,1-4H3,(H,17,18)/b6-5+
InChIKeyWYYZJEHNSHHYIM-AATRIKPKSA-N
MW251.29 g/mol
LogP0.75
Rot. Bonds4

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

2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 55123877) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID55123877
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESCN(C(=O)/C=C/c1cnn(C)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2,11(17)18)15(4)10(16)6-5-9-7-13-14(3)8-9/h5-8H,1-4H3,(H,17,18)/b6-5+
InChIKeyWYYZJEHNSHHYIM-AATRIKPKSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.75
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-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (CID 55123877) is 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is CN(C(=O)/C=C/c1cnn(C)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is WYYZJEHNSHHYIM-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,11(17)18)15(4)10(16)6-5-9-7-13-14(3)8-9/h5-8H,1-4H3,(H,17,18)/b6-5+.
What are the key properties of 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 55123877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).