ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate

C15H26N2O2 — CID 154683252

IUPACethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
SMILESC=C.COC(=O)CCCCc1cc(C(C)C)n(C)n1
InChIInChI=1S/C13H22N2O2.C2H4/c1-10(2)12-9-11(14-15(12)3)7-5-6-8-13(16)17-4;1-2/h9-10H,5-8H2,1-4H3;1-2H2
InChIKeyOPLOTEKMXPIRPG-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.23
Rot. Bonds6

About ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate

ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate (PubChem CID 154683252) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate.

Molecular Properties

Compound Nameethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
PubChem CID154683252
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Nameethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
SMILESC=C.COC(=O)CCCCc1cc(C(C)C)n(C)n1
InChIInChI=1S/C13H22N2O2.C2H4/c1-10(2)12-9-11(14-15(12)3)7-5-6-8-13(16)17-4;1-2/h9-10H,5-8H2,1-4H3;1-2H2
InChIKeyOPLOTEKMXPIRPG-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dimethyl-1H-pyrazol-5-yl)propanoic acid
CID 65876516
1H-Pyrazole-5-acetic acid, 3-cyclopropyl-1-methyl-
CID 50896801
Methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
CID 154683362
Methyl 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060348
Methyl 4-[5-(1,1-difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060380
Methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060409
Methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060679
Methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate
CID 166977224
5-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal
CID 166977476
ethyl (2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
CID 168907655
Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
CID 168907715
ethyl (2S)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
CID 168907764

Frequently Asked Questions

What is the IUPAC name of ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
The IUPAC name of ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate (CID 154683252) is ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate.
What is the SMILES notation for ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
The canonical SMILES for ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate is C=C.COC(=O)CCCCc1cc(C(C)C)n(C)n1.
What is the InChIKey of ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
The InChIKey is OPLOTEKMXPIRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2.C2H4/c1-10(2)12-9-11(14-15(12)3)7-5-6-8-13(16)17-4;1-2/h9-10H,5-8H2,1-4H3;1-2H2.
What are the key properties of ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate has a molecular weight of 266.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate is sourced from PubChem (CID 154683252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).