methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate

C15H21N3O4 — CID 146099949

IUPACmethyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)c1cnn(CCO)c1C1CC1
InChIInChI=1S/C15H21N3O4/c1-22-13(20)4-2-3-7-16-15(21)12-10-17-18(8-9-19)14(12)11-5-6-11/h2,4,10-11,19H,3,5-9H2,1H3,(H,16,21)/b4-2+
InChIKeyAQDYBWPFEQTESM-DUXPYHPUSA-N
MW307.35 g/mol
LogP0.60
Rot. Bonds8

About methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate

methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate (PubChem CID 146099949) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate
PubChem CID146099949
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namemethyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)c1cnn(CCO)c1C1CC1
InChIInChI=1S/C15H21N3O4/c1-22-13(20)4-2-3-7-16-15(21)12-10-17-18(8-9-19)14(12)11-5-6-11/h2,4,10-11,19H,3,5-9H2,1H3,(H,16,21)/b4-2+
InChIKeyAQDYBWPFEQTESM-DUXPYHPUSA-N
XLogP0.60
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate (CID 146099949) is methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)c1cnn(CCO)c1C1CC1.
What is the InChIKey of methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate?
The InChIKey is AQDYBWPFEQTESM-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-22-13(20)4-2-3-7-16-15(21)12-10-17-18(8-9-19)14(12)11-5-6-11/h2,4,10-11,19H,3,5-9H2,1H3,(H,16,21)/b4-2+.
What are the key properties of methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate?
methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate has a molecular weight of 307.35 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[[5-cyclopropyl-1-(2-hydroxyethyl)pyrazole-4-carbonyl]amino]pent-2-enoate is sourced from PubChem (CID 146099949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).