prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate

C18H23N3O3 — CID 23118739

IUPACprop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
SMILESC=CCOC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C18H23N3O3/c1-5-11-24-18(23)21-16(19)15(14-10-8-7-9-12(14)3)17(22)20(21)13(4)6-2/h5,7-10,13H,1,6,11,19H2,2-4H3
InChIKeyYLZOPFVNGITQNE-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.35
Rot. Bonds5

About prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate

prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate (PubChem CID 23118739) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
PubChem CID23118739
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameprop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
SMILESC=CCOC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C18H23N3O3/c1-5-11-24-18(23)21-16(19)15(14-10-8-7-9-12(14)3)17(22)20(21)13(4)6-2/h5,7-10,13H,1,6,11,19H2,2-4H3
InChIKeyYLZOPFVNGITQNE-UHFFFAOYSA-N
XLogP3.35
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
The IUPAC name of prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate (CID 23118739) is prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate.
What is the SMILES notation for prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
The canonical SMILES for prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate is C=CCOC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC.
What is the InChIKey of prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
The InChIKey is YLZOPFVNGITQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-11-24-18(23)21-16(19)15(14-10-8-7-9-12(14)3)17(22)20(21)13(4)6-2/h5,7-10,13H,1,6,11,19H2,2-4H3.
What are the key properties of prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate is sourced from PubChem (CID 23118739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).