3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid

C12H17N3O3 — CID 77058412

IUPAC3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
SMILESCn1nccc1C=CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2,8-11(17)18)14-10(16)5-4-9-6-7-13-15(9)3/h4-7H,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyFHPVIPWZTZPUNM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.80
Rot. Bonds5

About 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid

3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid (PubChem CID 77058412) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
PubChem CID77058412
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
SMILESCn1nccc1C=CC(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H17N3O3/c1-12(2,8-11(17)18)14-10(16)5-4-9-6-7-13-15(9)3/h4-7H,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyFHPVIPWZTZPUNM-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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

3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77111052
N-(2,3-dihydroxy-2-methylpropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 77113854
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 114004706
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 79009145
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79252809
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
CID 98831141
3-[3-(1,3-benzoxazol-2-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058394
(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid (CID 77058412) is 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid is Cn1nccc1C=CC(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
The InChIKey is FHPVIPWZTZPUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,8-11(17)18)14-10(16)5-4-9-6-7-13-15(9)3/h4-7H,8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 77058412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).