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

C15H17IN2O — CID 124679191

IUPAC(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3ccc(I)cc3)=NN[C@@H]2C1
InChIInChI=1S/C15H17IN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-3-5-10(16)6-4-9/h3-6,11,13,17H,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyMOZCTNGNJQQBMY-YPMHNXCESA-N
MW368.22 g/mol
LogP2.97
Rot. Bonds1

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

(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679191) has the molecular formula C15H17IN2O and a molecular weight of 368.22 g/mol. Its IUPAC name is (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679191
Molecular FormulaC15H17IN2O
Molecular Weight368.22 g/mol
Exact Mass368.04
IUPAC Name(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3ccc(I)cc3)=NN[C@@H]2C1
InChIInChI=1S/C15H17IN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-3-5-10(16)6-4-9/h3-6,11,13,17H,7-8H2,1-2H3/t11-,13+/m1/s1
InChIKeyMOZCTNGNJQQBMY-YPMHNXCESA-N
XLogP2.97
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679191) is (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)[C@H]2C(c3ccc(I)cc3)=NN[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is MOZCTNGNJQQBMY-YPMHNXCESA-N. The full InChI is InChI=1S/C15H17IN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-3-5-10(16)6-4-9/h3-6,11,13,17H,7-8H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 368.22 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-(4-iodophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).