tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C18H22F2N4O3 — CID 168800064

IUPACtert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1nc(-c2cccnc2OC(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H22F2N4O3/c1-18(2,3)27-17(25)24-9-7-13-12(10-24)14(22-23(13)4)11-6-5-8-21-15(11)26-16(19)20/h5-6,8,16H,7,9-10H2,1-4H3
InChIKeyGGKTWGLNUSMKEG-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 168800064) has the molecular formula C18H22F2N4O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID168800064
Molecular FormulaC18H22F2N4O3
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Nametert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCn1nc(-c2cccnc2OC(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H22F2N4O3/c1-18(2,3)27-17(25)24-9-7-13-12(10-24)14(22-23(13)4)11-6-5-8-21-15(11)26-16(19)20/h5-6,8,16H,7,9-10H2,1-4H3
InChIKeyGGKTWGLNUSMKEG-UHFFFAOYSA-N
XLogP3.38
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 168800064) is tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is Cn1nc(-c2cccnc2OC(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is GGKTWGLNUSMKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3/c1-18(2,3)27-17(25)24-9-7-13-12(10-24)14(22-23(13)4)11-6-5-8-21-15(11)26-16(19)20/h5-6,8,16H,7,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(difluoromethoxy)-3-pyridinyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 168800064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).