tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate

C19H22IN5O2 — CID 126523933

IUPACtert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCN(C)Cc1cncc(-c2ccc3c(n2)c(I)nn3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H22IN5O2/c1-19(2,3)27-18(26)25-15-7-6-14(22-16(15)17(20)23-25)13-8-12(9-21-10-13)11-24(4)5/h6-10H,11H2,1-5H3
InChIKeyUGGQBVQNSFOTBM-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate

tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate (PubChem CID 126523933) has the molecular formula C19H22IN5O2 and a molecular weight of 479.32 g/mol. Its IUPAC name is tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate
PubChem CID126523933
Molecular FormulaC19H22IN5O2
Molecular Weight479.32 g/mol
Exact Mass479.08
IUPAC Nametert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate
SMILESCN(C)Cc1cncc(-c2ccc3c(n2)c(I)nn3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H22IN5O2/c1-19(2,3)27-18(26)25-15-7-6-14(22-16(15)17(20)23-25)13-8-12(9-21-10-13)11-24(4)5/h6-10H,11H2,1-5H3
InChIKeyUGGQBVQNSFOTBM-UHFFFAOYSA-N
XLogP3.94
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-iodo-2H-pyrazolo[4,3-b]pyridin-5-yl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 126523341
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 3-[5-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-3-pyridinyl]propanoate
CID 146896356
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate
CID 169016650
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327
tert-butyl N-[[5-(1-methylindol-2-yl)-3-pyridinyl]methyl]-N-methylsulfonylcarbamate
CID 58215687
tert-butyl 3-bromo-5-(trifluoromethyl)pyrazolo[4,3-b]pyridine-1-carboxylate
CID 163361237
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate
CID 70901572
tert-butyl 5-amino-3-(5-methoxy-3-pyridinyl)pyrazole-1-carboxylate
CID 59333103
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate (CID 126523933) is tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate is CN(C)Cc1cncc(-c2ccc3c(n2)c(I)nn3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate?
The InChIKey is UGGQBVQNSFOTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN5O2/c1-19(2,3)27-18(26)25-15-7-6-14(22-16(15)17(20)23-25)13-8-12(9-21-10-13)11-24(4)5/h6-10H,11H2,1-5H3.
What are the key properties of tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate?
tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate has a molecular weight of 479.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[(dimethylamino)methyl]-3-pyridinyl]-3-iodopyrazolo[4,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 126523933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).