[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

C16H23FN4O2 — CID 110875996

IUPAC[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCCn1nccc1C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C16H23FN4O2/c1-2-21-13(6-7-18-21)16(23)20-11-12(17)10-14(20)15(22)19-8-4-3-5-9-19/h6-7,12,14H,2-5,8-11H2,1H3/t12-,14-/m0/s1
InChIKeyMSIUIKFMVUYHCD-JSGCOSHPSA-N
MW322.38 g/mol
LogP1.47
Rot. Bonds3

About [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110875996) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110875996
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCCn1nccc1C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCCCC1
InChIInChI=1S/C16H23FN4O2/c1-2-21-13(6-7-18-21)16(23)20-11-12(17)10-14(20)15(22)19-8-4-3-5-9-19/h6-7,12,14H,2-5,8-11H2,1H3/t12-,14-/m0/s1
InChIKeyMSIUIKFMVUYHCD-JSGCOSHPSA-N
XLogP1.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110875996) is [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is CCn1nccc1C(=O)N1C[C@@H](F)C[C@H]1C(=O)N1CCCCC1.
What is the InChIKey of [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is MSIUIKFMVUYHCD-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-2-21-13(6-7-18-21)16(23)20-11-12(17)10-14(20)15(22)19-8-4-3-5-9-19/h6-7,12,14H,2-5,8-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 322.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(2-ethylpyrazole-3-carbonyl)-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110875996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).