(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C15H16Cl2N2O — CID 124679473

IUPAC(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3ccc(Cl)c(Cl)c3)=NN[C@H]2C1
InChIInChI=1S/C15H16Cl2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)8-3-4-9(16)10(17)5-8/h3-5,11,13,18H,6-7H2,1-2H3/t11-,13-/m0/s1
InChIKeyIHOACUOGBCJMIG-AAEUAGOBSA-N
MW311.21 g/mol
LogP3.67
Rot. Bonds1

About (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one

(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679473) has the molecular formula C15H16Cl2N2O and a molecular weight of 311.21 g/mol. Its IUPAC name is (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679473
Molecular FormulaC15H16Cl2N2O
Molecular Weight311.21 g/mol
Exact Mass310.06
IUPAC Name(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3ccc(Cl)c(Cl)c3)=NN[C@H]2C1
InChIInChI=1S/C15H16Cl2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)8-3-4-9(16)10(17)5-8/h3-5,11,13,18H,6-7H2,1-2H3/t11-,13-/m0/s1
InChIKeyIHOACUOGBCJMIG-AAEUAGOBSA-N
XLogP3.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679473) is (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)[C@H]2C(c3ccc(Cl)c(Cl)c3)=NN[C@H]2C1.
What is the InChIKey of (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is IHOACUOGBCJMIG-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H16Cl2N2O/c1-15(2)6-11-13(12(20)7-15)14(19-18-11)8-3-4-9(16)10(17)5-8/h3-5,11,13,18H,6-7H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 311.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).