methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride

C16H15ClF3N3O — CID 168824971

IUPACmethyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride
SMILESC[NH2+]Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ccccc12.[Cl-]
InChIInChI=1S/C16H14F3N3O.ClH/c1-20-10-14-13-4-2-3-5-15(13)22(21-14)11-6-8-12(9-7-11)23-16(17,18)19;/h2-9,20H,10H2,1H3;1H
InChIKeyMKXNPKGCBMMDDG-UHFFFAOYSA-N
MW357.76 g/mol
LogP-0.38
Rot. Bonds4

About methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride

methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride (PubChem CID 168824971) has the molecular formula C16H15ClF3N3O and a molecular weight of 357.76 g/mol. Its IUPAC name is methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride.

Molecular Properties

Compound Namemethyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride
PubChem CID168824971
Molecular FormulaC16H15ClF3N3O
Molecular Weight357.76 g/mol
Exact Mass357.09
IUPAC Namemethyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride
SMILESC[NH2+]Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ccccc12.[Cl-]
InChIInChI=1S/C16H14F3N3O.ClH/c1-20-10-14-13-4-2-3-5-15(13)22(21-14)11-6-8-12(9-7-11)23-16(17,18)19;/h2-9,20H,10H2,1H3;1H
InChIKeyMKXNPKGCBMMDDG-UHFFFAOYSA-N
XLogP-0.38
TPSA43.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methanamine;hydrochloride
CID 174050428
5-benzyl-2-[4-(trifluoromethoxy)phenyl]pyridazino[4,3-b]indol-3-one
CID 3971832
3-(chloromethyl)-1-(4-chlorophenyl)indazole
CID 69193240
3-pentyl-1-pyridin-4-ylindazole
CID 67816303
2-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]pyrazolo[4,3-c]pyridin-3-yl]methoxy]phenoxy]acetic acid
CID 16659757
[1-(4-chlorophenyl)indazol-3-yl]methanol
CID 69192463
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
1-[[1-[4-(trifluoromethyl)phenyl]indazol-3-yl]methyl]imidazolidin-2-one
CID 168830277
9-ethyl-3-(trifluoromethoxy)carbazole
CID 150548469
3,5-dimethyl-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 46678504
5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356646

Frequently Asked Questions

What is the IUPAC name of methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride?
The IUPAC name of methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride (CID 168824971) is methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride.
What is the SMILES notation for methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride?
The canonical SMILES for methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride is C[NH2+]Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2ccccc12.[Cl-].
What is the InChIKey of methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride?
The InChIKey is MKXNPKGCBMMDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O.ClH/c1-20-10-14-13-4-2-3-5-15(13)22(21-14)11-6-8-12(9-7-11)23-16(17,18)19;/h2-9,20H,10H2,1H3;1H.
What are the key properties of methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride?
methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride has a molecular weight of 357.76 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[[1-[4-(trifluoromethoxy)phenyl]indazol-3-yl]methyl]azanium chloride is sourced from PubChem (CID 168824971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).