tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate

C20H18F3N3O3 — CID 155410732

IUPACtert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(C(N)=O)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F3N3O3/c1-19(2,3)29-18(28)26-15-8-7-13(20(21,22)23)10-14(15)16(25-26)11-5-4-6-12(9-11)17(24)27/h4-10H,1-3H3,(H2,24,27)
InChIKeyGOJMVUYWNMPALB-UHFFFAOYSA-N
MW405.38 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate

tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate (PubChem CID 155410732) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate
PubChem CID155410732
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Nametert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(C(N)=O)c2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F3N3O3/c1-19(2,3)29-18(28)26-15-8-7-13(20(21,22)23)10-14(15)16(25-26)11-5-4-6-12(9-11)17(24)27/h4-10H,1-3H3,(H2,24,27)
InChIKeyGOJMVUYWNMPALB-UHFFFAOYSA-N
XLogP4.60
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate (CID 155410732) is tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc(C(N)=O)c2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate?
The InChIKey is GOJMVUYWNMPALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-19(2,3)29-18(28)26-15-8-7-13(20(21,22)23)10-14(15)16(25-26)11-5-4-6-12(9-11)17(24)27/h4-10H,1-3H3,(H2,24,27).
What are the key properties of tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate?
tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-carbamoylphenyl)-5-(trifluoromethyl)indazole-1-carboxylate is sourced from PubChem (CID 155410732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).