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

C13H22N2O2 — CID 154683253

IUPACmethyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
SMILESCOC(=O)CCCCc1cc(C(C)C)n(C)n1
InChIInChI=1S/C13H22N2O2/c1-10(2)12-9-11(14-15(12)3)7-5-6-8-13(16)17-4/h9-10H,5-8H2,1-4H3
InChIKeyRTTPMAIGLILBFY-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.43
Rot. Bonds6

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

methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate (PubChem CID 154683253) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
PubChem CID154683253
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
SMILESCOC(=O)CCCCc1cc(C(C)C)n(C)n1
InChIInChI=1S/C13H22N2O2/c1-10(2)12-9-11(14-15(12)3)7-5-6-8-13(16)17-4/h9-10H,5-8H2,1-4H3
InChIKeyRTTPMAIGLILBFY-UHFFFAOYSA-N
XLogP2.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 154618033
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-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate
CID 155064352
carbon dioxide;ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 161075563
Methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate
CID 166977224
5-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal
CID 166977476

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
The IUPAC name of methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate (CID 154683253) is methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate.
What is the SMILES notation for methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
The canonical SMILES for methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate is COC(=O)CCCCc1cc(C(C)C)n(C)n1.
What is the InChIKey of methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
The InChIKey is RTTPMAIGLILBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(2)12-9-11(14-15(12)3)7-5-6-8-13(16)17-4/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate?
methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate has a molecular weight of 238.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate is sourced from PubChem (CID 154683253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).