methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate

C12H18F2N2O2 — CID 166977224

IUPACmethyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1cc(C(C)(F)F)n(C)n1
InChIInChI=1S/C12H18F2N2O2/c1-12(13,14)10-8-9(15-16(10)2)6-4-5-7-11(17)18-3/h8H,4-7H2,1-3H3
InChIKeyXRHKKGFRKCPJCP-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.42
Rot. Bonds6

About methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate

methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate (PubChem CID 166977224) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate
PubChem CID166977224
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Namemethyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1cc(C(C)(F)F)n(C)n1
InChIInChI=1S/C12H18F2N2O2/c1-12(13,14)10-8-9(15-16(10)2)6-4-5-7-11(17)18-3/h8H,4-7H2,1-3H3
InChIKeyXRHKKGFRKCPJCP-UHFFFAOYSA-N
XLogP2.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.42
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

Ethyl [3-(heptafluoropropyl)-1-methyl-1H-pyrazol-5-yl]acetate
CID 102191289
Ethyl [5-(heptafluoropropyl)-1-methyl-1H-pyrazol-3-yl]acetate
CID 125472166
3-(1,3-dimethyl-1H-pyrazol-5-yl)propanoic acid
CID 65876516
Methyl 3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3-oxopropanoate
CID 46949973
ethyl 2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]acetate
CID 121256213
Methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
CID 154683362
Methyl 4-[5-(1,1-difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060380
Methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060679
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
(2R)-2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoic acid
CID 169712391

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate?
The IUPAC name of methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate (CID 166977224) is methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate?
The canonical SMILES for methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate is COC(=O)CCCCc1cc(C(C)(F)F)n(C)n1.
What is the InChIKey of methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate?
The InChIKey is XRHKKGFRKCPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-12(13,14)10-8-9(15-16(10)2)6-4-5-7-11(17)18-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate?
methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate has a molecular weight of 260.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pentanoate is sourced from PubChem (CID 166977224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).