ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate

C24H25N3O5 — CID 55711277

IUPACethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)CCC(=O)c3ccc(OCC)cc3)c2)n1
InChIInChI=1S/C24H25N3O5/c1-3-31-20-10-8-17(9-11-20)22(28)12-13-23(29)25-18-6-5-7-19(16-18)27-15-14-21(26-27)24(30)32-4-2/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,25,29)
InChIKeyBQTOWWWINWUUCK-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.05
Rot. Bonds10

About ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 55711277) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID55711277
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)CCC(=O)c3ccc(OCC)cc3)c2)n1
InChIInChI=1S/C24H25N3O5/c1-3-31-20-10-8-17(9-11-20)22(28)12-13-23(29)25-18-6-5-7-19(16-18)27-15-14-21(26-27)24(30)32-4-2/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,25,29)
InChIKeyBQTOWWWINWUUCK-UHFFFAOYSA-N
XLogP4.05
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

4-(4-ethoxyphenyl)-4-oxo-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 55814159
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CID 55688446
ethyl 1-[3-[(2,3-dimethylquinoxaline-6-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55688624
ethyl 1-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 47042107
4-(4-ethylphenyl)-4-oxo-N-[3-(tetrazol-1-yl)phenyl]butanamide
CID 34549027
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015339
ethyl 1-[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 39015066
ethyl 1-[3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55711421
ethyl 1-[3-[(4-fluorophenyl)methylcarbamoylamino]phenyl]pyrazole-3-carboxylate
CID 55742788
ethyl 1-[3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]phenyl]pyrazole-3-carboxylate
CID 55688645
4-(4-ethoxyphenyl)-N-(4-imidazol-1-ylphenyl)-4-oxobutanamide
CID 37239017
ethyl 1-[3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688649

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate (CID 55711277) is ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)CCC(=O)c3ccc(OCC)cc3)c2)n1.
What is the InChIKey of ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is BQTOWWWINWUUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-31-20-10-8-17(9-11-20)22(28)12-13-23(29)25-18-6-5-7-19(16-18)27-15-14-21(26-27)24(30)32-4-2/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,25,29).
What are the key properties of ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 55711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).