tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate

C21H19ClFN5O2 — CID 122583827

IUPACtert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
SMILESCn1cc(-c2cc(F)c3c(c2)c(-c2ccnc(Cl)c2)nn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C21H19ClFN5O2/c1-21(2,3)30-20(29)28-19-15(18(26-28)12-5-6-24-17(22)9-12)7-13(8-16(19)23)14-10-25-27(4)11-14/h5-11H,1-4H3
InChIKeyDGDLMIYUXVGUEM-UHFFFAOYSA-N
MW427.87 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate

tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (PubChem CID 122583827) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
PubChem CID122583827
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Nametert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
SMILESCn1cc(-c2cc(F)c3c(c2)c(-c2ccnc(Cl)c2)nn3C(=O)OC(C)(C)C)cn1
InChIInChI=1S/C21H19ClFN5O2/c1-21(2,3)30-20(29)28-19-15(18(26-28)12-5-6-24-17(22)9-12)7-13(8-16(19)23)14-10-25-27(4)11-14/h5-11H,1-4H3
InChIKeyDGDLMIYUXVGUEM-UHFFFAOYSA-N
XLogP5.07
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.87
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (CID 122583827) is tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is Cn1cc(-c2cc(F)c3c(c2)c(-c2ccnc(Cl)c2)nn3C(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
The InChIKey is DGDLMIYUXVGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-21(2,3)30-20(29)28-19-15(18(26-28)12-5-6-24-17(22)9-12)7-13(8-16(19)23)14-10-25-27(4)11-14/h5-11H,1-4H3.
What are the key properties of tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?
tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate has a molecular weight of 427.87 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-4-pyridinyl)-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 122583827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).