(3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole

C18H17ClN2 — CID 95987199

IUPAC(3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole
SMILESClc1ccc(N2N=C(c3ccccc3)[C@@H]3CCC[C@H]32)cc1
InChIInChI=1S/C18H17ClN2/c19-14-9-11-15(12-10-14)21-17-8-4-7-16(17)18(20-21)13-5-2-1-3-6-13/h1-3,5-6,9-12,16-17H,4,7-8H2/t16-,17-/m1/s1
InChIKeyKQSUETDXYWCWFL-IAGOWNOFSA-N
MW296.80 g/mol
LogP4.73
Rot. Bonds2

About (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole

(3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole (PubChem CID 95987199) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole.

Molecular Properties

Compound Name(3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole
PubChem CID95987199
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name(3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole
SMILESClc1ccc(N2N=C(c3ccccc3)[C@@H]3CCC[C@H]32)cc1
InChIInChI=1S/C18H17ClN2/c19-14-9-11-15(12-10-14)21-17-8-4-7-16(17)18(20-21)13-5-2-1-3-6-13/h1-3,5-6,9-12,16-17H,4,7-8H2/t16-,17-/m1/s1
InChIKeyKQSUETDXYWCWFL-IAGOWNOFSA-N
XLogP4.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole?
The IUPAC name of (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole (CID 95987199) is (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole.
What is the SMILES notation for (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole?
The canonical SMILES for (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole is Clc1ccc(N2N=C(c3ccccc3)[C@@H]3CCC[C@H]32)cc1.
What is the InChIKey of (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole?
The InChIKey is KQSUETDXYWCWFL-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17ClN2/c19-14-9-11-15(12-10-14)21-17-8-4-7-16(17)18(20-21)13-5-2-1-3-6-13/h1-3,5-6,9-12,16-17H,4,7-8H2/t16-,17-/m1/s1.
What are the key properties of (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole?
(3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole has a molecular weight of 296.80 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(4-chlorophenyl)-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrazole is sourced from PubChem (CID 95987199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).