3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C17H22FN5 — CID 171690429

IUPAC3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFc1cncc(CN2CCN(Cc3n[nH]c4c3CCC4)CC2)c1
InChIInChI=1S/C17H22FN5/c18-14-8-13(9-19-10-14)11-22-4-6-23(7-5-22)12-17-15-2-1-3-16(15)20-21-17/h8-10H,1-7,11-12H2,(H,20,21)
InChIKeyDYAUDXFCZZIDLO-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.75
Rot. Bonds4

About 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 171690429) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID171690429
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC Name3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESFc1cncc(CN2CCN(Cc3n[nH]c4c3CCC4)CC2)c1
InChIInChI=1S/C17H22FN5/c18-14-8-13(9-19-10-14)11-22-4-6-23(7-5-22)12-17-15-2-1-3-16(15)20-21-17/h8-10H,1-7,11-12H2,(H,20,21)
InChIKeyDYAUDXFCZZIDLO-UHFFFAOYSA-N
XLogP1.75
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 171690429) is 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is Fc1cncc(CN2CCN(Cc3n[nH]c4c3CCC4)CC2)c1.
What is the InChIKey of 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is DYAUDXFCZZIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5/c18-14-8-13(9-19-10-14)11-22-4-6-23(7-5-22)12-17-15-2-1-3-16(15)20-21-17/h8-10H,1-7,11-12H2,(H,20,21).
What are the key properties of 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 315.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 171690429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).