methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate

C14H15F3N2O3 — CID 118251611

IUPACmethyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc2cnn(CC(C)C)c12
InChIInChI=1S/C14H15F3N2O3/c1-8(2)7-19-12-9(6-18-19)4-10(22-14(15,16)17)5-11(12)13(20)21-3/h4-6,8H,7H2,1-3H3
InChIKeyVDHCOLULDJBBCM-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.38
Rot. Bonds4

About methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate

methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate (PubChem CID 118251611) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate
PubChem CID118251611
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate
SMILESCOC(=O)c1cc(OC(F)(F)F)cc2cnn(CC(C)C)c12
InChIInChI=1S/C14H15F3N2O3/c1-8(2)7-19-12-9(6-18-19)4-10(22-14(15,16)17)5-11(12)13(20)21-3/h4-6,8H,7H2,1-3H3
InChIKeyVDHCOLULDJBBCM-UHFFFAOYSA-N
XLogP3.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-methyl-2H-indazole-7-carboxylate
CID 37818690
7-methoxy-2-methyl-2H-indazole-5-carboxylic acid
CID 105458382
methyl 5-methoxy-1H-indazole-7-carboxylate hydrochloride
CID 165468777
Methyl 1-methyl-1H-indazole-7-carboxylate
CID 37818682
Methyl 5-methoxy-2-pyrazol-1-ylbenzoate
CID 101896907
methyl 2-ethyl-2H-indazole-7-carboxylate
CID 168106026
Methyl 1-ethylindazole-7-carboxylate
CID 168106031
Methyl 3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]benzoate
CID 67021232
(3-methoxyphenyl)[1-propyl-7-(trifluoromethyl)-1H-indazol-3-yl]methanone
CID 69058159
1-(2-Isobutoxy-5-trifluoromethoxy-benzyl)-1H-indazole-5-carboxylic acid
CID 71626191
1-(5-Difluoromethoxy-2-isobutoxy-benzyl)-1H-indazole-5-carboxylic acid
CID 71626996
1-[5-(2,2-Difluoro-ethoxy)-2-isobutoxy-benzyl]-1H-indazole-5-carboxylic acid
CID 71626999

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate (CID 118251611) is methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate is COC(=O)c1cc(OC(F)(F)F)cc2cnn(CC(C)C)c12.
What is the InChIKey of methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate?
The InChIKey is VDHCOLULDJBBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-8(2)7-19-12-9(6-18-19)4-10(22-14(15,16)17)5-11(12)13(20)21-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate?
methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-5-(trifluoromethoxy)indazole-7-carboxylate is sourced from PubChem (CID 118251611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).