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

C12H13ClN2 — CID 155559410

IUPAC3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
SMILESClc1ccc(C2NN=C3CCCC32)cc1
InChIInChI=1S/C12H13ClN2/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
InChIKeyOVHBUURKUDQFKD-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.14
Rot. Bonds1

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

3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (PubChem CID 155559410) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
PubChem CID155559410
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole
SMILESClc1ccc(C2NN=C3CCCC32)cc1
InChIInChI=1S/C12H13ClN2/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
InChIKeyOVHBUURKUDQFKD-UHFFFAOYSA-N
XLogP3.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (CID 155559410) is 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole is Clc1ccc(C2NN=C3CCCC32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
The InChIKey is OVHBUURKUDQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/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-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole?
3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole has a molecular weight of 220.70 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole is sourced from PubChem (CID 155559410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).