ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

C19H22ClFN4O3 — CID 56541025

IUPACethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C19H22ClFN4O3/c1-3-28-19(27)13-9-22-24(2)18(13)23-17(26)11-25(12-7-8-12)10-14-15(20)5-4-6-16(14)21/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,23,26)
InChIKeyQAYRUGQYOQXMCK-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.99
Rot. Bonds8

About ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 56541025) has the molecular formula C19H22ClFN4O3 and a molecular weight of 408.86 g/mol. Its IUPAC name is ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID56541025
Molecular FormulaC19H22ClFN4O3
Molecular Weight408.86 g/mol
Exact Mass408.14
IUPAC Nameethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(Cc1c(F)cccc1Cl)C1CC1
InChIInChI=1S/C19H22ClFN4O3/c1-3-28-19(27)13-9-22-24(2)18(13)23-17(26)11-25(12-7-8-12)10-14-15(20)5-4-6-16(14)21/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,23,26)
InChIKeyQAYRUGQYOQXMCK-UHFFFAOYSA-N
XLogP2.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetate
CID 60697155
ethyl 5-[[2-[cyclopropyl-[[4-(cyclopropylcarbamoyl)phenyl]methyl]amino]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56540934
ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 56578952
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
CID 17489433
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,5-difluorophenyl)acetamide
CID 34717732
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17432024
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(3-cyano-4,5-dimethylfuran-2-yl)acetamide
CID 78836218
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 55445713
ethyl 5-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-methylpyrazole-4-carboxylate
CID 19556113
ethyl 5-(3,3-diphenylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 108738872
ethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]-cyclopropylamino]acetate
CID 61410393

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 56541025) is ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN(Cc1c(F)cccc1Cl)C1CC1.
What is the InChIKey of ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is QAYRUGQYOQXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O3/c1-3-28-19(27)13-9-22-24(2)18(13)23-17(26)11-25(12-7-8-12)10-14-15(20)5-4-6-16(14)21/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,23,26).
What are the key properties of ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 408.86 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56541025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).