3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole

C12H13FN2 — CID 155512681

IUPAC3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
SMILESFc1ccc(C2NN=C3CCCC32)cc1
InChIInChI=1S/C12H13FN2/c13-9-6-4-8(5-7-9)12-10-2-1-3-11(10)14-15-12/h4-7,10,12,15H,1-3H2
InChIKeyCDONTVCPPIMHIW-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.63
Rot. Bonds1

About 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole

3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (PubChem CID 155512681) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
PubChem CID155512681
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
SMILESFc1ccc(C2NN=C3CCCC32)cc1
InChIInChI=1S/C12H13FN2/c13-9-6-4-8(5-7-9)12-10-2-1-3-11(10)14-15-12/h4-7,10,12,15H,1-3H2
InChIKeyCDONTVCPPIMHIW-UHFFFAOYSA-N
XLogP2.63
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
The IUPAC name of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (CID 155512681) is 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole is Fc1ccc(C2NN=C3CCCC32)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
The InChIKey is CDONTVCPPIMHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-9-6-4-8(5-7-9)12-10-2-1-3-11(10)14-15-12/h4-7,10,12,15H,1-3H2.
What are the key properties of 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole has a molecular weight of 204.25 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole is sourced from PubChem (CID 155512681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).