(3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

C12H10Cl2N2O — CID 164632671

IUPAC(3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESO=C1[C@H]2CCCC2=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O/c13-7-4-5-11(9(14)6-7)16-12(17)8-2-1-3-10(8)15-16/h4-6,8H,1-3H2/t8-/m0/s1
InChIKeyZNKBKOBMKVTKCH-QMMMGPOBSA-N
MW269.13 g/mol
LogP3.50
Rot. Bonds1

About (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one

(3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (PubChem CID 164632671) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.

Molecular Properties

Compound Name(3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
PubChem CID164632671
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name(3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
SMILESO=C1[C@H]2CCCC2=NN1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl2N2O/c13-7-4-5-11(9(14)6-7)16-12(17)8-2-1-3-10(8)15-16/h4-6,8H,1-3H2/t8-/m0/s1
InChIKeyZNKBKOBMKVTKCH-QMMMGPOBSA-N
XLogP3.50
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The IUPAC name of (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one (CID 164632671) is (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one.
What is the SMILES notation for (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The canonical SMILES for (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is O=C1[C@H]2CCCC2=NN1c1ccc(Cl)cc1Cl.
What is the InChIKey of (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
The InChIKey is ZNKBKOBMKVTKCH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c13-7-4-5-11(9(14)6-7)16-12(17)8-2-1-3-10(8)15-16/h4-6,8H,1-3H2/t8-/m0/s1.
What are the key properties of (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one?
(3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one has a molecular weight of 269.13 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(2,4-dichlorophenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one is sourced from PubChem (CID 164632671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).