tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C12H18FN3O2 — CID 121435481

IUPACtert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CF)c2C1
InChIInChI=1S/C12H18FN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)10(6-13)15-14-9/h4-7H2,1-3H3,(H,14,15)
InChIKeyGLOSTEHCUBIWLX-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121435481) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121435481
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Nametert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(CF)c2C1
InChIInChI=1S/C12H18FN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)10(6-13)15-14-9/h4-7H2,1-3H3,(H,14,15)
InChIKeyGLOSTEHCUBIWLX-UHFFFAOYSA-N
XLogP2.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Boc-1,4,6,7-tetrahydropyrazolo[4,3-C]pyridine
CID 10398680
tert-Butyl 7,7-dimethyl-6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylate
CID 37818370
tert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo(4,3-c)pyridine-5-carboxylate
CID 67201367
tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 10427869
tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
tert-butyl 3-amino-2H,4H,5H,6H,7H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 71695397
tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561331
N-tert-butyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 72042931
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
tert-butyl 3-formyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 72211168
tert-butyl 3-(chloromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate hydrochloride
CID 138991473

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 121435481) is tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(CF)c2C1.
What is the InChIKey of tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is GLOSTEHCUBIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)10(6-13)15-14-9/h4-7H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(fluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121435481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).