[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate

C14H7ClF3N3O3 — CID 139617802

IUPAC[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2cnn(-c3ncc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C14H7ClF3N3O3/c15-10-3-8(14(16,17)18)6-19-12(10)21-11-4-9(24-13(22)23)2-1-7(11)5-20-21/h1-6H,(H,22,23)
InChIKeyIHQYKOUBCKMMJJ-UHFFFAOYSA-N
MW357.68 g/mol
LogP4.15
Rot. Bonds2

About [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate

[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate (PubChem CID 139617802) has the molecular formula C14H7ClF3N3O3 and a molecular weight of 357.68 g/mol. Its IUPAC name is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate
PubChem CID139617802
Molecular FormulaC14H7ClF3N3O3
Molecular Weight357.68 g/mol
Exact Mass357.01
IUPAC Name[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2cnn(-c3ncc(C(F)(F)F)cc3Cl)c2c1
InChIInChI=1S/C14H7ClF3N3O3/c15-10-3-8(14(16,17)18)6-19-12(10)21-11-4-9(24-13(22)23)2-1-7(11)5-20-21/h1-6H,(H,22,23)
InChIKeyIHQYKOUBCKMMJJ-UHFFFAOYSA-N
XLogP4.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-ethylpyrazole-4-carboxylic acid
CID 43168599
3-chloro-2-(5-methylpyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 54945268
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-amine
CID 14821018
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 87687354
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-3-yl]-2,2,2-trifluoroethanone
CID 24959859
ethyl 2-amino-4-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indazol-6-yl]oxy-3-oxopentanoate
CID 70263202
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 69086236
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]methanol
CID 66439207
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
3-chloro-2-pyrazol-1-yl-5-(trifluoromethyl)pyridine
CID 1478737
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3851582
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]imidazole-4-carboxylic acid
CID 69085891

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate?
The IUPAC name of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate (CID 139617802) is [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate.
What is the SMILES notation for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate?
The canonical SMILES for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate is O=C(O)Oc1ccc2cnn(-c3ncc(C(F)(F)F)cc3Cl)c2c1.
What is the InChIKey of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate?
The InChIKey is IHQYKOUBCKMMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N3O3/c15-10-3-8(14(16,17)18)6-19-12(10)21-11-4-9(24-13(22)23)2-1-7(11)5-20-21/h1-6H,(H,22,23).
What are the key properties of [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate?
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate has a molecular weight of 357.68 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-6-yl] hydrogen carbonate is sourced from PubChem (CID 139617802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).