tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C19H18ClF3IN3O3 — CID 122492545

IUPACtert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(I)nn2C(=O)c2c(Cl)cccc2C(F)(F)F)C1
InChIInChI=1S/C19H18ClF3IN3O3/c1-18(2,3)30-17(29)26-8-7-13-10(9-26)15(24)25-27(13)16(28)14-11(19(21,22)23)5-4-6-12(14)20/h4-6H,7-9H2,1-3H3
InChIKeyKMXRWRJJXYUTHP-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.14
Rot. Bonds1

About tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 122492545) has the molecular formula C19H18ClF3IN3O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID122492545
Molecular FormulaC19H18ClF3IN3O3
Molecular Weight555.72 g/mol
Exact Mass555.00
IUPAC Nametert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(I)nn2C(=O)c2c(Cl)cccc2C(F)(F)F)C1
InChIInChI=1S/C19H18ClF3IN3O3/c1-18(2,3)30-17(29)26-8-7-13-10(9-26)15(24)25-27(13)16(28)14-11(19(21,22)23)5-4-6-12(14)20/h4-6H,7-9H2,1-3H3
InChIKeyKMXRWRJJXYUTHP-UHFFFAOYSA-N
XLogP5.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 122492545) is tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(I)nn2C(=O)c2c(Cl)cccc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is KMXRWRJJXYUTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3IN3O3/c1-18(2,3)30-17(29)26-8-7-13-10(9-26)15(24)25-27(13)16(28)14-11(19(21,22)23)5-4-6-12(14)20/h4-6H,7-9H2,1-3H3.
What are the key properties of tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 555.72 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-iodo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 122492545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).