tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C20H25ClIN3O3 — CID 69321995

IUPACtert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(Cl)c(I)c3)nn2CCCO)C1
InChIInChI=1S/C20H25ClIN3O3/c1-20(2,3)28-19(27)24-9-7-17-14(12-24)18(23-25(17)8-4-10-26)13-5-6-15(21)16(22)11-13/h5-6,11,26H,4,7-10,12H2,1-3H3
InChIKeyOYROJWVZUCBRLQ-UHFFFAOYSA-N
MW517.80 g/mol
LogP4.48
Rot. Bonds4

About tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 69321995) has the molecular formula C20H25ClIN3O3 and a molecular weight of 517.80 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID69321995
Molecular FormulaC20H25ClIN3O3
Molecular Weight517.80 g/mol
Exact Mass517.06
IUPAC Nametert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(Cl)c(I)c3)nn2CCCO)C1
InChIInChI=1S/C20H25ClIN3O3/c1-20(2,3)28-19(27)24-9-7-17-14(12-24)18(23-25(17)8-4-10-26)13-5-6-15(21)16(22)11-13/h5-6,11,26H,4,7-10,12H2,1-3H3
InChIKeyOYROJWVZUCBRLQ-UHFFFAOYSA-N
XLogP4.48
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.80
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
tert-butyl 4-[1-[(2S)-3-[5-carbamoyl-3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59780670
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate
CID 67269385
tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46856194
tert-butyl 1-tert-butyl-4-chloro-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146878935
tert-butyl 4-[1-[(2S)-3-[3-[4-chloro-3-(2-pyridin-3-ylethynyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59780528
tert-butyl 1-[3-[4-[2-(3-methyl-5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]piperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69478848
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 157307706
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 69321995) is tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(-c3ccc(Cl)c(I)c3)nn2CCCO)C1.
What is the InChIKey of tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is OYROJWVZUCBRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClIN3O3/c1-20(2,3)28-19(27)24-9-7-17-14(12-24)18(23-25(17)8-4-10-26)13-5-6-15(21)16(22)11-13/h5-6,11,26H,4,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 517.80 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 69321995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).