4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid

C14H18F2IN3O2 — CID 141405155

IUPAC4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(I)nn2C2CCC(F)(F)C2)CC1
InChIInChI=1S/C14H18F2IN3O2/c15-14(16)4-1-10(8-14)20-11(7-12(17)18-20)9-2-5-19(6-3-9)13(21)22/h7,9-10H,1-6,8H2,(H,21,22)
InChIKeyOHBIVYREUQXSGW-UHFFFAOYSA-N
MW425.22 g/mol
LogP3.71
Rot. Bonds2

About 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid

4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid (PubChem CID 141405155) has the molecular formula C14H18F2IN3O2 and a molecular weight of 425.22 g/mol. Its IUPAC name is 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid
PubChem CID141405155
Molecular FormulaC14H18F2IN3O2
Molecular Weight425.22 g/mol
Exact Mass425.04
IUPAC Name4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc(I)nn2C2CCC(F)(F)C2)CC1
InChIInChI=1S/C14H18F2IN3O2/c15-14(16)4-1-10(8-14)20-11(7-12(17)18-20)9-2-5-19(6-3-9)13(21)22/h7,9-10H,1-6,8H2,(H,21,22)
InChIKeyOHBIVYREUQXSGW-UHFFFAOYSA-N
XLogP3.71
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 67186709
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CID 90286618
CID 90286618
CID 90292736
CID 90292736
CID 90292784
CID 90292784
CID 90292789
CID 90292789
CID 90292797
CID 90292797
CID 118620134
CID 118620134
CID 126489532
CID 126489532
CID 134331593
CID 134331593

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid (CID 141405155) is 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2cc(I)nn2C2CCC(F)(F)C2)CC1.
What is the InChIKey of 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid?
The InChIKey is OHBIVYREUQXSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2IN3O2/c15-14(16)4-1-10(8-14)20-11(7-12(17)18-20)9-2-5-19(6-3-9)13(21)22/h7,9-10H,1-6,8H2,(H,21,22).
What are the key properties of 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid?
4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid has a molecular weight of 425.22 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,3-difluorocyclopentyl)-3-iodopyrazol-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141405155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).