(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid

C12H17N3O3 — CID 120693151

IUPAC(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cnn(C)c1C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-4-5-6-10(12(17)18)14-11(16)9-7-13-15(3)8(9)2/h4-5,7,10H,6H2,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyLCBWCIVBROCXDO-SNAWJCMRSA-N
MW251.29 g/mol
LogP0.88
Rot. Bonds5

About (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid

(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid (PubChem CID 120693151) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
PubChem CID120693151
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cnn(C)c1C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-4-5-6-10(12(17)18)14-11(16)9-7-13-15(3)8(9)2/h4-5,7,10H,6H2,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyLCBWCIVBROCXDO-SNAWJCMRSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 28779169
(2S)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 28777199
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid
CID 120693263
N-(1-hydroxypropan-2-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 43419111
(E)-2-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]hex-4-enoic acid
CID 122108687
ethyl (2R)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19473969
(E)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]hex-4-enoic acid
CID 120692869
1,5-dimethyl-N-(3-oxopentan-2-yl)pyrazole-4-carboxamide
CID 64991676
(2S)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-hydroxypropanoic acid
CID 107833340
(E)-2-(pyrazine-2-carbonylamino)hex-4-enoic acid
CID 120692944
(E)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]hex-4-enoic acid
CID 120692636

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid (CID 120693151) is (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cnn(C)c1C)C(=O)O.
What is the InChIKey of (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
The InChIKey is LCBWCIVBROCXDO-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-5-6-10(12(17)18)14-11(16)9-7-13-15(3)8(9)2/h4-5,7,10H,6H2,1-3H3,(H,14,16)(H,17,18)/b5-4+.
What are the key properties of (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).