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

C19H22F3N3O2 — CID 118561372

IUPACtert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H22F3N3O2/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)25(23-16(14)17(21)22)10-12-4-6-13(20)7-5-12/h4-7,17H,8-11H2,1-3H3
InChIKeyZZPQIFIDGPLQGD-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.30
Rot. Bonds3

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

tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118561372) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118561372
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Nametert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)F)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H22F3N3O2/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)25(23-16(14)17(21)22)10-12-4-6-13(20)7-5-12/h4-7,17H,8-11H2,1-3H3
InChIKeyZZPQIFIDGPLQGD-UHFFFAOYSA-N
XLogP4.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118561372) is tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(F)F)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is ZZPQIFIDGPLQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-19(2,3)27-18(26)24-9-8-14-15(11-24)25(23-16(14)17(21)22)10-12-4-6-13(20)7-5-12/h4-7,17H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 381.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethyl)-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118561372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).