ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate

C15H16ClN3O2 — CID 70394481

IUPACethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O2/c1-3-21-14(20)8-10(2)18-13-9-17-19-15(13)11-4-6-12(16)7-5-11/h4-9,18H,3H2,1-2H3,(H,17,19)
InChIKeyUWCXLILUDVKPOL-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.61
Rot. Bonds5

About ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate

ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate (PubChem CID 70394481) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate
PubChem CID70394481
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Nameethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O2/c1-3-21-14(20)8-10(2)18-13-9-17-19-15(13)11-4-6-12(16)7-5-11/h4-9,18H,3H2,1-2H3,(H,17,19)
InChIKeyUWCXLILUDVKPOL-UHFFFAOYSA-N
XLogP3.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate?
The IUPAC name of ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate (CID 70394481) is ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate?
The canonical SMILES for ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate is CCOC(=O)C=C(C)Nc1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate?
The InChIKey is UWCXLILUDVKPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-3-21-14(20)8-10(2)18-13-9-17-19-15(13)11-4-6-12(16)7-5-11/h4-9,18H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate?
ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate has a molecular weight of 305.77 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]amino]but-2-enoate is sourced from PubChem (CID 70394481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).