[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone

C16H16F3N3O4 — CID 124834685

IUPAC[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
SMILESC[C@@H]1CCC2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C16H16F3N3O4/c1-9-5-6-13-12(7-9)15(24,16(17,18)19)21(20-13)14(23)10-3-2-4-11(8-10)22(25)26/h2-4,8-9,12,24H,5-7H2,1H3/t9-,12+,15-/m1/s1
InChIKeyICVKXCVYGLRNOA-MURWCNHISA-N
MW371.32 g/mol
LogP3.09
Rot. Bonds2

About [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone

[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 124834685) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
PubChem CID124834685
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
SMILESC[C@@H]1CCC2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C16H16F3N3O4/c1-9-5-6-13-12(7-9)15(24,16(17,18)19)21(20-13)14(23)10-3-2-4-11(8-10)22(25)26/h2-4,8-9,12,24H,5-7H2,1H3/t9-,12+,15-/m1/s1
InChIKeyICVKXCVYGLRNOA-MURWCNHISA-N
XLogP3.09
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
CID 126360741
[(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,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 7111560
[(3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 7187969
[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(furan-2-yl)methanone
CID 6542780
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
CID 1036300
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
CID 1036299
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methylphenyl)methanone
CID 797530
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
CID 2869187
(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide
CID 92823839
ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126061763
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methoxyphenyl)methanone
CID 829921

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone (CID 124834685) is [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone is C[C@@H]1CCC2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is ICVKXCVYGLRNOA-MURWCNHISA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-9-5-6-13-12(7-9)15(24,16(17,18)19)21(20-13)14(23)10-3-2-4-11(8-10)22(25)26/h2-4,8-9,12,24H,5-7H2,1H3/t9-,12+,15-/m1/s1.
What are the key properties of [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
[(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 371.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 124834685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).