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

C14H17N3O — CID 124679278

IUPAC(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3cccnc3)=NN[C@H]2C1
InChIInChI=1S/C14H17N3O/c1-14(2)6-10-12(11(18)7-14)13(17-16-10)9-4-3-5-15-8-9/h3-5,8,10,12,16H,6-7H2,1-2H3/t10-,12-/m0/s1
InChIKeyLCUZUSXMEANSEJ-JQWIXIFHSA-N
MW243.31 g/mol
LogP1.76
Rot. Bonds1

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

(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 124679278) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID124679278
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)[C@H]2C(c3cccnc3)=NN[C@H]2C1
InChIInChI=1S/C14H17N3O/c1-14(2)6-10-12(11(18)7-14)13(17-16-10)9-4-3-5-15-8-9/h3-5,8,10,12,16H,6-7H2,1-2H3/t10-,12-/m0/s1
InChIKeyLCUZUSXMEANSEJ-JQWIXIFHSA-N
XLogP1.76
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 124679278) is (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)[C@H]2C(c3cccnc3)=NN[C@H]2C1.
What is the InChIKey of (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is LCUZUSXMEANSEJ-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2)6-10-12(11(18)7-14)13(17-16-10)9-4-3-5-15-8-9/h3-5,8,10,12,16H,6-7H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 243.31 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 124679278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).