ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

C20H25N3O4 — CID 19276032

IUPACethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H25N3O4/c1-5-26-19(24)12-15(4)21-20(25)18-10-11-23(22-18)13-27-17-8-6-16(7-9-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,21,25)/b15-12+
InChIKeyYBOYOAANBCNFPB-NTCAYCPXSA-N
MW371.44 g/mol
LogP3.24
Rot. Bonds8

About ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (PubChem CID 19276032) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
PubChem CID19276032
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C20H25N3O4/c1-5-26-19(24)12-15(4)21-20(25)18-10-11-23(22-18)13-27-17-8-6-16(7-9-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,21,25)/b15-12+
InChIKeyYBOYOAANBCNFPB-NTCAYCPXSA-N
XLogP3.24
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272468
ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276327
1-[(4-propan-2-ylphenoxy)methyl]-N-propylpyrazole-3-carboxamide
CID 19275922
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
diethyl 3-methyl-5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19275848
N-hexyl-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275835
N-(3-methoxypropyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276079
N-(3,4-dichlorophenyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275845
1-[(4-propan-2-ylphenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19275815
dimethyl 5-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19275813
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275986
N-(2-cyanophenyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275980

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (CID 19276032) is ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc(C(C)C)cc2)n1.
What is the InChIKey of ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The InChIKey is YBOYOAANBCNFPB-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-5-26-19(24)12-15(4)21-20(25)18-10-11-23(22-18)13-27-17-8-6-16(7-9-17)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,21,25)/b15-12+.
What are the key properties of ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate has a molecular weight of 371.44 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 19276032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).