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

C20H25F2N3O3 — CID 138471635

IUPACtert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(CO)nn2Cc2ccccc2C(F)F)C1
InChIInChI=1S/C20H25F2N3O3/c1-20(2,3)28-19(27)24-9-8-17-15(11-24)16(12-26)23-25(17)10-13-6-4-5-7-14(13)18(21)22/h4-7,18,26H,8-12H2,1-3H3
InChIKeyZDMMCWFGCKVMCR-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.65
Rot. Bonds4

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

tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138471635) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID138471635
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(CO)nn2Cc2ccccc2C(F)F)C1
InChIInChI=1S/C20H25F2N3O3/c1-20(2,3)28-19(27)24-9-8-17-15(11-24)16(12-26)23-25(17)10-13-6-4-5-7-14(13)18(21)22/h4-7,18,26H,8-12H2,1-3H3
InChIKeyZDMMCWFGCKVMCR-UHFFFAOYSA-N
XLogP3.65
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 138471635) is tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(CO)nn2Cc2ccccc2C(F)F)C1.
What is the InChIKey of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ZDMMCWFGCKVMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-20(2,3)28-19(27)24-9-8-17-15(11-24)16(12-26)23-25(17)10-13-6-4-5-7-14(13)18(21)22/h4-7,18,26H,8-12H2,1-3H3.
What are the key properties of tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138471635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).