methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate

C15H22N2O4 — CID 132538834

IUPACmethyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)/C=C/CC(C)(C)c1cc(C(=O)OC)n(C)n1
InChIInChI=1S/C15H22N2O4/c1-6-21-13(18)8-7-9-15(2,3)12-10-11(14(19)20-5)17(4)16-12/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyGXYFZLBDTZCPTN-BQYQJAHWSA-N
MW294.35 g/mol
LogP1.99
Rot. Bonds6

About methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate

methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 132538834) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate
PubChem CID132538834
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)/C=C/CC(C)(C)c1cc(C(=O)OC)n(C)n1
InChIInChI=1S/C15H22N2O4/c1-6-21-13(18)8-7-9-15(2,3)12-10-11(14(19)20-5)17(4)16-12/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyGXYFZLBDTZCPTN-BQYQJAHWSA-N
XLogP1.99
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate with MolForge

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Related Compounds

propyl 3-(2-hydroxypropan-2-yl)-1-methylpyrazole-5-carboxylate
CID 170175262
methyl 1-methyl-3-(2-oxoethyl)pyrazole-5-carboxylate
CID 164718842
ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
CID 80546646
ethyl 1-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylate
CID 14488339
tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
CID 66120943
ethyl (Z,5R)-5-hydroxy-5-(4-methylphenyl)hex-2-enoate
CID 134979599
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl (E)-3-(1-methyl-3-propan-2-ylpyrazol-5-yl)prop-2-enoate
CID 83764574
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)thiophene-3-carboxylate
CID 169481301
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
ethyl 2-(3-tert-butyl-1-methylpyrazole-5-carbonyl)pyrazolidine-1-carboxylate
CID 3812009

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate (CID 132538834) is methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate is CCOC(=O)/C=C/CC(C)(C)c1cc(C(=O)OC)n(C)n1.
What is the InChIKey of methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is GXYFZLBDTZCPTN-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-6-21-13(18)8-7-9-15(2,3)12-10-11(14(19)20-5)17(4)16-12/h7-8,10H,6,9H2,1-5H3/b8-7+.
What are the key properties of methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate?
methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-6-ethoxy-2-methyl-6-oxohex-4-en-2-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 132538834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).