tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate

C19H19ClFN3O2 — CID 163666539

IUPACtert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2ccc(Cc3c(F)cccc3Cl)cc21
InChIInChI=1S/C19H19ClFN3O2/c1-19(2,3)26-18(25)24-16-10-11(7-8-12(16)17(22)23-24)9-13-14(20)5-4-6-15(13)21/h4-8,10H,9H2,1-3H3,(H2,22,23)
InChIKeyIYYVQEHRQSGUDN-UHFFFAOYSA-N
MW375.83 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate

tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate (PubChem CID 163666539) has the molecular formula C19H19ClFN3O2 and a molecular weight of 375.83 g/mol. Its IUPAC name is tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate
PubChem CID163666539
Molecular FormulaC19H19ClFN3O2
Molecular Weight375.83 g/mol
Exact Mass375.11
IUPAC Nametert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)c2ccc(Cc3c(F)cccc3Cl)cc21
InChIInChI=1S/C19H19ClFN3O2/c1-19(2,3)26-18(25)24-16-10-11(7-8-12(16)17(22)23-24)9-13-14(20)5-4-6-15(13)21/h4-8,10H,9H2,1-3H3,(H2,22,23)
InChIKeyIYYVQEHRQSGUDN-UHFFFAOYSA-N
XLogP4.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate (CID 163666539) is tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)c2ccc(Cc3c(F)cccc3Cl)cc21.
What is the InChIKey of tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate?
The InChIKey is IYYVQEHRQSGUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2/c1-19(2,3)26-18(25)24-16-10-11(7-8-12(16)17(22)23-24)9-13-14(20)5-4-6-15(13)21/h4-8,10H,9H2,1-3H3,(H2,22,23).
What are the key properties of tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate?
tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate has a molecular weight of 375.83 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-6-[(2-chloro-6-fluorophenyl)methyl]indazole-1-carboxylate is sourced from PubChem (CID 163666539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).