(E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid

C17H27N3O3 — CID 168911993

IUPAC(E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid
SMILESCC(C)Cc1cc(C(=O)NC(/C=C/C(C)(C)C)C(=O)O)n(C)n1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-12-10-14(20(6)19-12)15(21)18-13(16(22)23)7-8-17(3,4)5/h7-8,10-11,13H,9H2,1-6H3,(H,18,21)(H,22,23)/b8-7+
InChIKeyFYNXLRYGYGTDOU-BQYQJAHWSA-N
MW321.42 g/mol
LogP2.40
Rot. Bonds6

About (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid

(E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid (PubChem CID 168911993) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid.

Molecular Properties

Compound Name(E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid
PubChem CID168911993
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid
SMILESCC(C)Cc1cc(C(=O)NC(/C=C/C(C)(C)C)C(=O)O)n(C)n1
InChIInChI=1S/C17H27N3O3/c1-11(2)9-12-10-14(20(6)19-12)15(21)18-13(16(22)23)7-8-17(3,4)5/h7-8,10-11,13H,9H2,1-6H3,(H,18,21)(H,22,23)/b8-7+
InChIKeyFYNXLRYGYGTDOU-BQYQJAHWSA-N
XLogP2.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic 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 (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid?
The IUPAC name of (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid (CID 168911993) is (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid.
What is the SMILES notation for (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid?
The canonical SMILES for (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid is CC(C)Cc1cc(C(=O)NC(/C=C/C(C)(C)C)C(=O)O)n(C)n1.
What is the InChIKey of (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid?
The InChIKey is FYNXLRYGYGTDOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)9-12-10-14(20(6)19-12)15(21)18-13(16(22)23)7-8-17(3,4)5/h7-8,10-11,13H,9H2,1-6H3,(H,18,21)(H,22,23)/b8-7+.
What are the key properties of (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid?
(E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethyl-2-[[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]amino]hex-3-enoic acid is sourced from PubChem (CID 168911993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).