tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate

C14H15F3N2O3 — CID 151462343

IUPACtert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)19-9-7-5-4-6-8(9)10(18-19)11(20)14(15,16)17/h4-7,11,20H,1-3H3
InChIKeyPISOQCYXIDZFEF-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate

tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate (PubChem CID 151462343) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
PubChem CID151462343
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Nametert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(C(O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)19-9-7-5-4-6-8(9)10(18-19)11(20)14(15,16)17/h4-7,11,20H,1-3H3
InChIKeyPISOQCYXIDZFEF-UHFFFAOYSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
CID 147197197
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
CID 143150338
tert-butyl 3-(2,6-difluoro-4-methoxybenzoyl)indazole-1-carboxylate
CID 102150003
tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate
CID 174706046
tert-butyl 3-[(S)-[[(R)-tert-butylsulfinyl]amino]-[2-(2-phenylmethoxyethyl)phenyl]methyl]indazole-1-carboxylate
CID 134280492
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate (CID 151462343) is tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(C(O)C(F)(F)F)c2ccccc21.
What is the InChIKey of tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate?
The InChIKey is PISOQCYXIDZFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)19-9-7-5-4-6-8(9)10(18-19)11(20)14(15,16)17/h4-7,11,20H,1-3H3.
What are the key properties of tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate?
tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate has a molecular weight of 316.28 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate is sourced from PubChem (CID 151462343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).