3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid

C14H20FN3O4 — CID 136562145

IUPAC3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C2CCCN(C(=O)OCCCF)C2)cc1C(=O)O
InChIInChI=1S/C14H20FN3O4/c1-17-12(13(19)20)8-11(16-17)10-4-2-6-18(9-10)14(21)22-7-3-5-15/h8,10H,2-7,9H2,1H3,(H,19,20)
InChIKeyCLGAPMXAHOPFOV-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.79
Rot. Bonds5

About 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid

3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 136562145) has the molecular formula C14H20FN3O4 and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid
PubChem CID136562145
Molecular FormulaC14H20FN3O4
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C2CCCN(C(=O)OCCCF)C2)cc1C(=O)O
InChIInChI=1S/C14H20FN3O4/c1-17-12(13(19)20)8-11(16-17)10-4-2-6-18(9-10)14(21)22-7-3-5-15/h8,10H,2-7,9H2,1H3,(H,19,20)
InChIKeyCLGAPMXAHOPFOV-UHFFFAOYSA-N
XLogP1.79
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid (CID 136562145) is 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(C2CCCN(C(=O)OCCCF)C2)cc1C(=O)O.
What is the InChIKey of 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CLGAPMXAHOPFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4/c1-17-12(13(19)20)8-11(16-17)10-4-2-6-18(9-10)14(21)22-7-3-5-15/h8,10H,2-7,9H2,1H3,(H,19,20).
What are the key properties of 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid?
3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoropropoxycarbonyl)piperidin-3-yl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 136562145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).