(3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone

C20H20F3N3O2 — CID 123143380

IUPAC(3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone
SMILESCc1cc(C(=O)N2CC(O)C2)ccc1C1c2cn[nH]c2C=C(C(F)(F)F)C1C
InChIInChI=1S/C20H20F3N3O2/c1-10-5-12(19(28)26-8-13(27)9-26)3-4-14(10)18-11(2)16(20(21,22)23)6-17-15(18)7-24-25-17/h3-7,11,13,18,27H,8-9H2,1-2H3,(H,24,25)
InChIKeyBHQHLBBCJRLWLP-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.26
Rot. Bonds2

About (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone

(3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone (PubChem CID 123143380) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone
PubChem CID123143380
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name(3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone
SMILESCc1cc(C(=O)N2CC(O)C2)ccc1C1c2cn[nH]c2C=C(C(F)(F)F)C1C
InChIInChI=1S/C20H20F3N3O2/c1-10-5-12(19(28)26-8-13(27)9-26)3-4-14(10)18-11(2)16(20(21,22)23)6-17-15(18)7-24-25-17/h3-7,11,13,18,27H,8-9H2,1-2H3,(H,24,25)
InChIKeyBHQHLBBCJRLWLP-UHFFFAOYSA-N
XLogP3.26
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-3-methyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]benzamide
CID 89783092
3-fluoro-N-(2-hydroxyethyl)-4-[6-(trifluoromethyl)-1H-indazol-4-yl]benzamide
CID 89783586
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1H-pyrazol-5-yl)benzamide
CID 76903066
4-[3-fluoro-1-[4-methyl-3-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
CID 90028830
4-[1-[2,4-dimethyl-5-[5-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
CID 90029640
4-[1-[2,4-dimethyl-5-[5-methyl-4-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
CID 90030069
5-[5-[3-(4-cyanophenyl)azetidine-1-carbonyl]-2-methylphenyl]-1H-pyrazole-4-carbonitrile
CID 90030368
4-[1-[4-Methyl-3-(4-methyl-1H-pyrazol-3-yl)benzoyl]-3-azetidinyl]benzonitrile
CID 90030601
4-[1-[2,4-dimethyl-5-[4-methyl-5-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]benzoyl]azetidin-3-yl]benzonitrile
CID 90031179
4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]azetidin-3-yl]benzonitrile
CID 90066666
4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]-3-fluoroazetidin-3-yl]benzonitrile
CID 90066667
3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
CID 164572181

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone (CID 123143380) is (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone is Cc1cc(C(=O)N2CC(O)C2)ccc1C1c2cn[nH]c2C=C(C(F)(F)F)C1C.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone?
The InChIKey is BHQHLBBCJRLWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-10-5-12(19(28)26-8-13(27)9-26)3-4-14(10)18-11(2)16(20(21,22)23)6-17-15(18)7-24-25-17/h3-7,11,13,18,27H,8-9H2,1-2H3,(H,24,25).
What are the key properties of (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone?
(3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone has a molecular weight of 391.39 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[3-methyl-4-[5-methyl-6-(trifluoromethyl)-4,5-dihydro-1H-indazol-4-yl]phenyl]methanone is sourced from PubChem (CID 123143380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).