ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate

C19H17N3O3S — CID 39015424

IUPACethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)/C=C/c3ccsc3)c2)n1
InChIInChI=1S/C19H17N3O3S/c1-2-25-19(24)17-8-10-22(21-17)16-5-3-4-15(12-16)20-18(23)7-6-14-9-11-26-13-14/h3-13H,2H2,1H3,(H,20,23)/b7-6+
InChIKeyMSDZPCMLKYZLDC-VOTSOKGWSA-N
MW367.43 g/mol
LogP3.76
Rot. Bonds6

About ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 39015424) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID39015424
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Nameethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)/C=C/c3ccsc3)c2)n1
InChIInChI=1S/C19H17N3O3S/c1-2-25-19(24)17-8-10-22(21-17)16-5-3-4-15(12-16)20-18(23)7-6-14-9-11-26-13-14/h3-13H,2H2,1H3,(H,20,23)/b7-6+
InChIKeyMSDZPCMLKYZLDC-VOTSOKGWSA-N
XLogP3.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 1-[3-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]phenyl]pyrazole-3-carboxylate
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ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55963220
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate (CID 39015424) is ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)/C=C/c3ccsc3)c2)n1.
What is the InChIKey of ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is MSDZPCMLKYZLDC-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-2-25-19(24)17-8-10-22(21-17)16-5-3-4-15(12-16)20-18(23)7-6-14-9-11-26-13-14/h3-13H,2H2,1H3,(H,20,23)/b7-6+.
What are the key properties of ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 39015424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).