3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid

C12H17N3O3 — CID 43170625

IUPAC3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-10(9(2)15(3)14-8)4-5-11(16)13-7-6-12(17)18/h4-5H,6-7H2,1-3H3,(H,13,16)(H,17,18)/b5-4+
InChIKeyNFELKTQUCLLMDZ-SNAWJCMRSA-N
MW251.29 g/mol
LogP0.64
Rot. Bonds5

About 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid

3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 43170625) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID43170625
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-10(9(2)15(3)14-8)4-5-11(16)13-7-6-12(17)18/h4-5H,6-7H2,1-3H3,(H,13,16)(H,17,18)/b5-4+
InChIKeyNFELKTQUCLLMDZ-SNAWJCMRSA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 47013784
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77075635
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 134042447
(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 34486281
(E)-N-[(1-piperidin-1-ylcyclohexyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 31462183
(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 106385586

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (CID 43170625) is 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is Cc1nn(C)c(C)c1/C=C/C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is NFELKTQUCLLMDZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-10(9(2)15(3)14-8)4-5-11(16)13-7-6-12(17)18/h4-5H,6-7H2,1-3H3,(H,13,16)(H,17,18)/b5-4+.
What are the key properties of 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 43170625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).