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

C13H19FN2O2 — CID 154683362

IUPACmethyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1cc(C2(F)CC2)n(C)n1
InChIInChI=1S/C13H19FN2O2/c1-16-11(13(14)7-8-13)9-10(15-16)5-3-4-6-12(17)18-2/h9H,3-8H2,1-2H3
InChIKeyZSJNXRSBTCPFEM-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.26
Rot. Bonds6

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

methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate (PubChem CID 154683362) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
PubChem CID154683362
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Namemethyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
SMILESCOC(=O)CCCCc1cc(C2(F)CC2)n(C)n1
InChIInChI=1S/C13H19FN2O2/c1-16-11(13(14)7-8-13)9-10(15-16)5-3-4-6-12(17)18-2/h9H,3-8H2,1-2H3
InChIKeyZSJNXRSBTCPFEM-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.26
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
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
1-[3-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]propyl]cyclohexane-1-carbaldehyde
CID 166977477
5-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]pentan-1-ol
CID 166977497
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate?
The IUPAC name of methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate (CID 154683362) is methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate?
The canonical SMILES for methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate is COC(=O)CCCCc1cc(C2(F)CC2)n(C)n1.
What is the InChIKey of methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate?
The InChIKey is ZSJNXRSBTCPFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-16-11(13(14)7-8-13)9-10(15-16)5-3-4-6-12(17)18-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate?
methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate has a molecular weight of 254.30 g/mol, XLogP of 2.26, 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-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate is sourced from PubChem (CID 154683362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).