tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate

C19H20N2O3 — CID 67059747

IUPACtert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(CO)cc2)c2ccccc21
InChIInChI=1S/C19H20N2O3/c1-19(2,3)24-18(23)21-16-7-5-4-6-15(16)17(20-21)14-10-8-13(12-22)9-11-14/h4-11,22H,12H2,1-3H3
InChIKeyVRSTYEAQFKWJMH-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate

tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate (PubChem CID 67059747) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
PubChem CID67059747
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2ccc(CO)cc2)c2ccccc21
InChIInChI=1S/C19H20N2O3/c1-19(2,3)24-18(23)21-16-7-5-4-6-15(16)17(20-21)14-10-8-13(12-22)9-11-14/h4-11,22H,12H2,1-3H3
InChIKeyVRSTYEAQFKWJMH-UHFFFAOYSA-N
XLogP3.98
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)indazole-1-carboxylate
CID 151462343
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 3-(7,8,9,10-tetrahydrochrysen-1-yl)indazole-1-carboxylate
CID 174706046
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
tert-butyl 3-(3-amino-2-carbamoyl-3-oxoprop-1-enyl)indazole-1-carboxylate
CID 143150338
tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
ditert-butyl 6-(2-phenylacetyl)-3-pyridin-4-ylimidazo[4,5-f]indazole-1,7-dicarboxylate
CID 138559724
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl N-[[4-(3-methoxy-4-oxophthalazin-1-yl)phenyl]methyl]carbamate
CID 175824331

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate (CID 67059747) is tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2ccc(CO)cc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate?
The InChIKey is VRSTYEAQFKWJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-19(2,3)24-18(23)21-16-7-5-4-6-15(16)17(20-21)14-10-8-13(12-22)9-11-14/h4-11,22H,12H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate?
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate is sourced from PubChem (CID 67059747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).