[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone

C18H16BrF3N4O2 — CID 92871982

IUPAC[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1N=C2CCCC[C@@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H16BrF3N4O2/c19-11-7-5-10(6-8-11)14-9-15(24-23-14)16(27)26-17(28,18(20,21)22)12-3-1-2-4-13(12)25-26/h5-9,12,28H,1-4H2,(H,23,24)/t12-,17-/m0/s1
InChIKeyCUYKRYURWMVWSV-SJCJKPOMSA-N
MW457.25 g/mol
LogP4.09
Rot. Bonds2

About [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone

[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 92871982) has the molecular formula C18H16BrF3N4O2 and a molecular weight of 457.25 g/mol. Its IUPAC name is [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID92871982
Molecular FormulaC18H16BrF3N4O2
Molecular Weight457.25 g/mol
Exact Mass456.04
IUPAC Name[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1N=C2CCCC[C@@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C18H16BrF3N4O2/c19-11-7-5-10(6-8-11)14-9-15(24-23-14)16(27)26-17(28,18(20,21)22)12-3-1-2-4-13(12)25-26/h5-9,12,28H,1-4H2,(H,23,24)/t12-,17-/m0/s1
InChIKeyCUYKRYURWMVWSV-SJCJKPOMSA-N
XLogP4.09
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
CID 50754257
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
CID 784689
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367082
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083
[(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]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 92871977
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
CID 7248074
[(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]-(2-methylphenyl)methanone
CID 780864
(4-chloro-3-methylphenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 46500380
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079197
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
CID 1036300

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone (CID 92871982) is [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(Br)cc2)n[nH]1)N1N=C2CCCC[C@@H]2[C@]1(O)C(F)(F)F.
What is the InChIKey of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is CUYKRYURWMVWSV-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H16BrF3N4O2/c19-11-7-5-10(6-8-11)14-9-15(24-23-14)16(27)26-17(28,18(20,21)22)12-3-1-2-4-13(12)25-26/h5-9,12,28H,1-4H2,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone?
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 457.25 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 92871982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).