ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate

C17H23N3O3 — CID 23118737

IUPACethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
SMILESCCOC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C17H23N3O3/c1-5-12(4)19-16(21)14(13-10-8-7-9-11(13)3)15(18)20(19)17(22)23-6-2/h7-10,12H,5-6,18H2,1-4H3
InChIKeyJAKUUUDFMSTFMH-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.18
Rot. Bonds4

About ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate

ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate (PubChem CID 23118737) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
PubChem CID23118737
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate
SMILESCCOC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC
InChIInChI=1S/C17H23N3O3/c1-5-12(4)19-16(21)14(13-10-8-7-9-11(13)3)15(18)20(19)17(22)23-6-2/h7-10,12H,5-6,18H2,1-4H3
InChIKeyJAKUUUDFMSTFMH-UHFFFAOYSA-N
XLogP3.18
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
The IUPAC name of ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate (CID 23118737) is ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate is CCOC(=O)n1c(N)c(-c2ccccc2C)c(=O)n1C(C)CC.
What is the InChIKey of ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
The InChIKey is JAKUUUDFMSTFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-5-12(4)19-16(21)14(13-10-8-7-9-11(13)3)15(18)20(19)17(22)23-6-2/h7-10,12H,5-6,18H2,1-4H3.
What are the key properties of ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate?
ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-butan-2-yl-4-(2-methylphenyl)-3-oxopyrazole-1-carboxylate is sourced from PubChem (CID 23118737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).