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

C15H16ClN3O2 — CID 786793

IUPACethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C15H16ClN3O2/c1-3-21-15(20)8-10(2)17-14-9-13(18-19-14)11-4-6-12(16)7-5-11/h4-9H,3H2,1-2H3,(H2,17,18,19)/b10-8+
InChIKeyCHQLBFLTALUXLD-CSKARUKUSA-N
MW305.77 g/mol
LogP3.61
Rot. Bonds5

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

ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate (PubChem CID 786793) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate
PubChem CID786793
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Nameethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C15H16ClN3O2/c1-3-21-15(20)8-10(2)17-14-9-13(18-19-14)11-4-6-12(16)7-5-11/h4-9H,3H2,1-2H3,(H2,17,18,19)/b10-8+
InChIKeyCHQLBFLTALUXLD-CSKARUKUSA-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 (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate (CID 786793) is ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate is CCOC(=O)/C=C(\C)Nc1cc(-c2ccc(Cl)cc2)[nH]n1.
What is the InChIKey of ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate?
The InChIKey is CHQLBFLTALUXLD-CSKARUKUSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-3-21-15(20)8-10(2)17-14-9-13(18-19-14)11-4-6-12(16)7-5-11/h4-9H,3H2,1-2H3,(H2,17,18,19)/b10-8+.
What are the key properties of ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate?
ethyl (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-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 (E)-3-[[5-(4-chlorophenyl)-1H-pyrazol-3-yl]amino]but-2-enoate is sourced from PubChem (CID 786793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).