[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone

C16H16F3N3O4 — CID 1036299

IUPAC[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)15(24)12-4-2-1-3-5-13(12)20-21(15)14(23)10-6-8-11(9-7-10)22(25)26/h6-9,12,24H,1-5H2/t12-,15+/m1/s1
InChIKeyGWDSQZGEBXJMAL-DOMZBBRYSA-N
MW371.32 g/mol
LogP3.24
Rot. Bonds2

About [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone (PubChem CID 1036299) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
PubChem CID1036299
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O4/c17-16(18,19)15(24)12-4-2-1-3-5-13(12)20-21(15)14(23)10-6-8-11(9-7-10)22(25)26/h6-9,12,24H,1-5H2/t12-,15+/m1/s1
InChIKeyGWDSQZGEBXJMAL-DOMZBBRYSA-N
XLogP3.24
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 ≤ 53.24
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,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
CID 1036300
1-[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 1111753
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
CID 784689
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-nitrophenyl)ethanone
CID 1367024
(4-chlorophenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 2878044
[(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
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367082
[(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)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079197
(4-chloro-3-methylphenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 46500380

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone (CID 1036299) is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F.
What is the InChIKey of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone?
The InChIKey is GWDSQZGEBXJMAL-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c17-16(18,19)15(24)12-4-2-1-3-5-13(12)20-21(15)14(23)10-6-8-11(9-7-10)22(25)26/h6-9,12,24H,1-5H2/t12-,15+/m1/s1.
What are the key properties of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone?
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone has a molecular weight of 371.32 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 1036299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).