(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid

C12H17N3O3 — CID 78972942

IUPAC(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1C=CC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7-10(9(3)15(4)14-7)5-6-11(16)13-8(2)12(17)18/h5-6,8H,1-4H3,(H,13,16)(H,17,18)/t8-/m1/s1
InChIKeyJWFDPVVBWRDTRD-MRVPVSSYSA-N
MW251.29 g/mol
LogP0.64
Rot. Bonds4

About (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid

(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid (PubChem CID 78972942) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
PubChem CID78972942
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
SMILESCc1nn(C)c(C)c1C=CC(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7-10(9(3)15(4)14-7)5-6-11(16)13-8(2)12(17)18/h5-6,8H,1-4H3,(H,13,16)(H,17,18)/t8-/m1/s1
InChIKeyJWFDPVVBWRDTRD-MRVPVSSYSA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid (CID 78972942) is (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid is Cc1nn(C)c(C)c1C=CC(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
The InChIKey is JWFDPVVBWRDTRD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-10(9(3)15(4)14-7)5-6-11(16)13-8(2)12(17)18/h5-6,8H,1-4H3,(H,13,16)(H,17,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid?
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid is sourced from PubChem (CID 78972942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).