(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid

C14H21N3O3 — CID 120693263

IUPAC(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(C(C)C)nn1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-5-6-7-10(14(19)20)15-13(18)12-8-11(9(2)3)16-17(12)4/h5-6,8-10H,7H2,1-4H3,(H,15,18)(H,19,20)/b6-5+
InChIKeyVKOMDJJSQPHLRD-AATRIKPKSA-N
MW279.34 g/mol
LogP1.69
Rot. Bonds6

About (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid

(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid (PubChem CID 120693263) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid
PubChem CID120693263
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(C(C)C)nn1C)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-5-6-7-10(14(19)20)15-13(18)12-8-11(9(2)3)16-17(12)4/h5-6,8-10H,7H2,1-4H3,(H,15,18)(H,19,20)/b6-5+
InChIKeyVKOMDJJSQPHLRD-AATRIKPKSA-N
XLogP1.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid (CID 120693263) is (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(C(C)C)nn1C)C(=O)O.
What is the InChIKey of (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid?
The InChIKey is VKOMDJJSQPHLRD-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-6-7-10(14(19)20)15-13(18)12-8-11(9(2)3)16-17(12)4/h5-6,8-10H,7H2,1-4H3,(H,15,18)(H,19,20)/b6-5+.
What are the key properties of (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid?
(E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).