ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

C29H27N3O4 — CID 155526784

IUPACethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
SMILESC/C=C/C(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)c1
InChIInChI=1S/C29H27N3O4/c1-3-9-28(33)30-23-11-8-10-21(18-23)20-32-27(29(34)35-4-2)19-26(31-32)22-14-16-25(17-15-22)36-24-12-6-5-7-13-24/h3,5-19H,4,20H2,1-2H3,(H,30,33)/b9-3+
InChIKeyURVFWVGOGQYUSX-YCRREMRBSA-N
MW481.55 g/mol
LogP6.08
Rot. Bonds9

About ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate

ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (PubChem CID 155526784) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
PubChem CID155526784
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Nameethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
SMILESC/C=C/C(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)c1
InChIInChI=1S/C29H27N3O4/c1-3-9-28(33)30-23-11-8-10-21(18-23)20-32-27(29(34)35-4-2)19-26(31-32)22-14-16-25(17-15-22)36-24-12-6-5-7-13-24/h3,5-19H,4,20H2,1-2H3,(H,30,33)/b9-3+
InChIKeyURVFWVGOGQYUSX-YCRREMRBSA-N
XLogP6.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate (CID 155526784) is ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is C/C=C/C(=O)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2C(=O)OCC)c1.
What is the InChIKey of ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is URVFWVGOGQYUSX-YCRREMRBSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-3-9-28(33)30-23-11-8-10-21(18-23)20-32-27(29(34)35-4-2)19-26(31-32)22-14-16-25(17-15-22)36-24-12-6-5-7-13-24/h3,5-19H,4,20H2,1-2H3,(H,30,33)/b9-3+.
What are the key properties of ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate?
ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 155526784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).