1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide

C13H17FN4O2 — CID 172790563

IUPAC1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1
InChIInChI=1S/C13H17FN4O2/c14-5-1-4-12(19)17-6-2-3-11(9-17)18-8-10(7-16-18)13(15)20/h1,4,7-8,11H,2-3,5-6,9H2,(H2,15,20)/b4-1+/t11-/m1/s1
InChIKeyPMYUVPFRCGVFKV-CLUFZFBRSA-N
MW280.30 g/mol
LogP0.67
Rot. Bonds4

About 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide

1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 172790563) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID172790563
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
SMILESNC(=O)c1cnn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1
InChIInChI=1S/C13H17FN4O2/c14-5-1-4-12(19)17-6-2-3-11(9-17)18-8-10(7-16-18)13(15)20/h1,4,7-8,11H,2-3,5-6,9H2,(H2,15,20)/b4-1+/t11-/m1/s1
InChIKeyPMYUVPFRCGVFKV-CLUFZFBRSA-N
XLogP0.67
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide (CID 172790563) is 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is NC(=O)c1cnn([C@@H]2CCCN(C(=O)/C=C/CF)C2)c1.
What is the InChIKey of 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is PMYUVPFRCGVFKV-CLUFZFBRSA-N. The full InChI is InChI=1S/C13H17FN4O2/c14-5-1-4-12(19)17-6-2-3-11(9-17)18-8-10(7-16-18)13(15)20/h1,4,7-8,11H,2-3,5-6,9H2,(H2,15,20)/b4-1+/t11-/m1/s1.
What are the key properties of 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide?
1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 280.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 172790563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).