ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate

C24H25N3O4 — CID 108761562

IUPACethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)/C(=C/c1ccc(OCC)cc1)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-30-19-13-11-17(12-14-19)15-20(18-9-7-6-8-10-18)23(28)26-22-21(16-25-27(22)3)24(29)31-5-2/h6-16H,4-5H2,1-3H3,(H,26,28)/b20-15+
InChIKeyGLAGJAKDJZMZJS-HMMYKYKNSA-N
MW419.48 g/mol
LogP4.17
Rot. Bonds8

About ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 108761562) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID108761562
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)/C(=C/c1ccc(OCC)cc1)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-4-30-19-13-11-17(12-14-19)15-20(18-9-7-6-8-10-18)23(28)26-22-21(16-25-27(22)3)24(29)31-5-2/h6-16H,4-5H2,1-3H3,(H,26,28)/b20-15+
InChIKeyGLAGJAKDJZMZJS-HMMYKYKNSA-N
XLogP4.17
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[[(Z)-2,3-diphenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761554
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 1316446
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
CID 1316307
ethyl 5-[(2-benzamidoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761488
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 19165915
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-[(3-cyanobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738870
2-[3-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-4-hydroxyphenyl]acetic acid
CID 108764289
ethyl 5-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477715
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl N-[(Z)-2,3-diphenylprop-2-enoyl]carbamate
CID 11289421

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate (CID 108761562) is ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)/C(=C/c1ccc(OCC)cc1)c1ccccc1.
What is the InChIKey of ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is GLAGJAKDJZMZJS-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-30-19-13-11-17(12-14-19)15-20(18-9-7-6-8-10-18)23(28)26-22-21(16-25-27(22)3)24(29)31-5-2/h6-16H,4-5H2,1-3H3,(H,26,28)/b20-15+.
What are the key properties of ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 108761562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).