ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate

C11H17FN4O2 — CID 67950400

IUPACethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCNCC2F)c1N
InChIInChI=1S/C11H17FN4O2/c1-2-18-11(17)7-5-15-16(10(7)13)9-3-4-14-6-8(9)12/h5,8-9,14H,2-4,6,13H2,1H3
InChIKeyKTNPLXBSPILWDI-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.51
Rot. Bonds3

About ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate (PubChem CID 67950400) has the molecular formula C11H17FN4O2 and a molecular weight of 256.28 g/mol. Its IUPAC name is ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate
PubChem CID67950400
Molecular FormulaC11H17FN4O2
Molecular Weight256.28 g/mol
Exact Mass256.13
IUPAC Nameethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2CCNCC2F)c1N
InChIInChI=1S/C11H17FN4O2/c1-2-18-11(17)7-5-15-16(10(7)13)9-3-4-14-6-8(9)12/h5,8-9,14H,2-4,6,13H2,1H3
InChIKeyKTNPLXBSPILWDI-UHFFFAOYSA-N
XLogP0.51
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate (CID 67950400) is ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCNCC2F)c1N.
What is the InChIKey of ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is KTNPLXBSPILWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O2/c1-2-18-11(17)7-5-15-16(10(7)13)9-3-4-14-6-8(9)12/h5,8-9,14H,2-4,6,13H2,1H3.
What are the key properties of ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 256.28 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3-fluoropiperidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 67950400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).