tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate

C22H29ClN6O3 — CID 165125866

IUPACtert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESCOc1cc(N)ccc1-n1nc(N(CCN(C)C)C(=O)OC(C)(C)C)c2cnc(Cl)cc21
InChIInChI=1S/C22H29ClN6O3/c1-22(2,3)32-21(30)28(10-9-27(4)5)20-15-13-25-19(23)12-17(15)29(26-20)16-8-7-14(24)11-18(16)31-6/h7-8,11-13H,9-10,24H2,1-6H3
InChIKeyXMPXKENVTZNITN-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.97
Rot. Bonds6

About tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate

tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 165125866) has the molecular formula C22H29ClN6O3 and a molecular weight of 460.97 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate
PubChem CID165125866
Molecular FormulaC22H29ClN6O3
Molecular Weight460.97 g/mol
Exact Mass460.20
IUPAC Nametert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate
SMILESCOc1cc(N)ccc1-n1nc(N(CCN(C)C)C(=O)OC(C)(C)C)c2cnc(Cl)cc21
InChIInChI=1S/C22H29ClN6O3/c1-22(2,3)32-21(30)28(10-9-27(4)5)20-15-13-25-19(23)12-17(15)29(26-20)16-8-7-14(24)11-18(16)31-6/h7-8,11-13H,9-10,24H2,1-6H3
InChIKeyXMPXKENVTZNITN-UHFFFAOYSA-N
XLogP3.97
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate (CID 165125866) is tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate is COc1cc(N)ccc1-n1nc(N(CCN(C)C)C(=O)OC(C)(C)C)c2cnc(Cl)cc21.
What is the InChIKey of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
The InChIKey is XMPXKENVTZNITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O3/c1-22(2,3)32-21(30)28(10-9-27(4)5)20-15-13-25-19(23)12-17(15)29(26-20)16-8-7-14(24)11-18(16)31-6/h7-8,11-13H,9-10,24H2,1-6H3.
What are the key properties of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate?
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 460.97 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-2-methoxyphenyl)-6-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 165125866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).