ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate

C16H19N3O3 — CID 154752452

IUPACethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1NC(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H19N3O3/c1-5-22-16(21)13-9-19(4)18-14(13)17-15(20)12-8-10(2)6-7-11(12)3/h6-9H,5H2,1-4H3,(H,17,18,20)
InChIKeyZWLKHIUCIPSBET-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.47
Rot. Bonds4

About ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 154752452) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID154752452
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1NC(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H19N3O3/c1-5-22-16(21)13-9-19(4)18-14(13)17-15(20)12-8-10(2)6-7-11(12)3/h6-9H,5H2,1-4H3,(H,17,18,20)
InChIKeyZWLKHIUCIPSBET-UHFFFAOYSA-N
XLogP2.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
2,4-dimethyl-N-(1-methyl-4-sulfamoylpyrazol-3-yl)benzamide
CID 61129233
N-(2,5-dimethylphenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474851
2-bromo-5-methyl-N-(1-methyl-4-sulfamoylpyrazol-3-yl)benzamide
CID 81111625
ethyl 3-[(2-cyclobutylacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 84600432
ethyl 4-[2-[4-[(2,5-dimethylbenzoyl)amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19341042
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
N-(3-ethyl-1-methylpyrazol-4-yl)-2-hydrazinyl-5-methylbenzamide
CID 107464719
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethylbenzamide
CID 19409217
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
N-(2,5-dimethylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008319
N-(4-carbamoyl-1-methylpyrazol-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 75472443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate (CID 154752452) is ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1NC(=O)c1cc(C)ccc1C.
What is the InChIKey of ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is ZWLKHIUCIPSBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-5-22-16(21)13-9-19(4)18-14(13)17-15(20)12-8-10(2)6-7-11(12)3/h6-9H,5H2,1-4H3,(H,17,18,20).
What are the key properties of ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dimethylbenzoyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 154752452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).