(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid

C19H23N3O3 — CID 120693244

IUPAC(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)n1)C(=O)O
InChIInChI=1S/C19H23N3O3/c1-5-6-7-16(19(24)25)20-18(23)17-11-14(4)22(21-17)15-9-12(2)8-13(3)10-15/h5-6,8-11,16H,7H2,1-4H3,(H,20,23)(H,24,25)/b6-5+
InChIKeyBSKYPTGSBCAKJX-AATRIKPKSA-N
MW341.41 g/mol
LogP2.95
Rot. Bonds6

About (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid

(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid (PubChem CID 120693244) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid
PubChem CID120693244
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)n1)C(=O)O
InChIInChI=1S/C19H23N3O3/c1-5-6-7-16(19(24)25)20-18(23)17-11-14(4)22(21-17)15-9-12(2)8-13(3)10-15/h5-6,8-11,16H,7H2,1-4H3,(H,20,23)(H,24,25)/b6-5+
InChIKeyBSKYPTGSBCAKJX-AATRIKPKSA-N
XLogP2.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.95
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-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid (CID 120693244) is (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)n1)C(=O)O.
What is the InChIKey of (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid?
The InChIKey is BSKYPTGSBCAKJX-AATRIKPKSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-5-6-7-16(19(24)25)20-18(23)17-11-14(4)22(21-17)15-9-12(2)8-13(3)10-15/h5-6,8-11,16H,7H2,1-4H3,(H,20,23)(H,24,25)/b6-5+.
What are the key properties of (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid?
(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid has a molecular weight of 341.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).