ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

C20H25ClN4O3 — CID 56578952

IUPACethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C1CC1)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN4O3/c1-4-28-20(27)17-11-22-24(3)19(17)23-18(26)12-25(16-9-10-16)13(2)14-5-7-15(21)8-6-14/h5-8,11,13,16H,4,9-10,12H2,1-3H3,(H,23,26)
InChIKeyFRGRGFWXVVOJHK-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.41
Rot. Bonds8

About ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 56578952) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID56578952
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Nameethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)CN(C1CC1)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN4O3/c1-4-28-20(27)17-11-22-24(3)19(17)23-18(26)12-25(16-9-10-16)13(2)14-5-7-15(21)8-6-14/h5-8,11,13,16H,4,9-10,12H2,1-3H3,(H,23,26)
InChIKeyFRGRGFWXVVOJHK-UHFFFAOYSA-N
XLogP3.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-methyl-5-[[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]acetyl]amino]pyrazole-4-carboxylate
CID 56541386
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CID 108738872
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CID 110459593
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CID 110480553
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CID 19556113
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CID 56578727
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[[2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]amino]-1-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate (CID 56578952) is ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)CN(C1CC1)C(C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is FRGRGFWXVVOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-4-28-20(27)17-11-22-24(3)19(17)23-18(26)12-25(16-9-10-16)13(2)14-5-7-15(21)8-6-14/h5-8,11,13,16H,4,9-10,12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 404.90 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[1-(4-chlorophenyl)ethyl-cyclopropylamino]acetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56578952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).