[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone

C15H16F3N3O2 — CID 6546260

IUPAC[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CCC[C@@H]2C1=NN(C(=O)c1ccncc1)[C@@]2(O)C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c1-9-3-2-4-11-12(9)20-21(14(11,23)15(16,17)18)13(22)10-5-7-19-8-6-10/h5-9,11,23H,2-4H2,1H3/t9-,11-,14+/m1/s1
InChIKeyBEQCVINDNYCTTG-UDZFHETQSA-N
MW327.31 g/mol
LogP2.58
Rot. Bonds1

About [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone

[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 6546260) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone
PubChem CID6546260
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone
SMILESC[C@@H]1CCC[C@@H]2C1=NN(C(=O)c1ccncc1)[C@@]2(O)C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c1-9-3-2-4-11-12(9)20-21(14(11,23)15(16,17)18)13(22)10-5-7-19-8-6-10/h5-9,11,23H,2-4H2,1H3/t9-,11-,14+/m1/s1
InChIKeyBEQCVINDNYCTTG-UDZFHETQSA-N
XLogP2.58
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2,2-dimethylpropan-1-one
CID 3824905
1-[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenyl)ethanone
CID 126187344
1-[(3R,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 126185742
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 6552275
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 784657
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-pyridin-3-ylmethanone
CID 695440
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-pyridin-3-ylmethanone
CID 695445
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone
CID 92650683
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117564
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117568
[5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 3157637
[(5R)-5-hydroxy-3-pyridin-4-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 1092676

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone (CID 6546260) is [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone is C[C@@H]1CCC[C@@H]2C1=NN(C(=O)c1ccncc1)[C@@]2(O)C(F)(F)F.
What is the InChIKey of [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone?
The InChIKey is BEQCVINDNYCTTG-UDZFHETQSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-9-3-2-4-11-12(9)20-21(14(11,23)15(16,17)18)13(22)10-5-7-19-8-6-10/h5-9,11,23H,2-4H2,1H3/t9-,11-,14+/m1/s1.
What are the key properties of [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone?
[(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 327.31 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7R)-3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 6546260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).