tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate

C13H20F2N4O2 — CID 140878246

IUPACtert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCNc2cnn(CC(F)F)c21
InChIInChI=1S/C13H20F2N4O2/c1-13(2,3)21-12(20)18-8-4-5-16-9-6-17-19(11(8)9)7-10(14)15/h6,8,10,16H,4-5,7H2,1-3H3,(H,18,20)
InChIKeyLWRTZAXVUNSGAB-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate

tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate (PubChem CID 140878246) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate
PubChem CID140878246
Molecular FormulaC13H20F2N4O2
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Nametert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCNc2cnn(CC(F)F)c21
InChIInChI=1S/C13H20F2N4O2/c1-13(2,3)21-12(20)18-8-4-5-16-9-6-17-19(11(8)9)7-10(14)15/h6,8,10,16H,4-5,7H2,1-3H3,(H,18,20)
InChIKeyLWRTZAXVUNSGAB-UHFFFAOYSA-N
XLogP2.53
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2H,4H,5H,6H,7H-pyrazolo[4,3-b]pyridine-4-carboxylate
CID 71299236
tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
tert-butyl N-(1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 138047230
tert-butyl N-(3-(piperidin-2-yl)-1H-pyrazol-4-yl)carbamate
CID 138991379
tert-butyl N-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]cyclopentyl]carbamate
CID 86794469
tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
CID 89479403
Tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
CID 118288973
tert-butyl 3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419938
tert-butyl 3-(3,3-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122419957
[1-(2,2-Difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamic acid
CID 134278545
Tert-butyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 135342070
tert-butyl N-[(3S,5R)-3-(4-amino-1-methylpyrazol-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 140667668

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate (CID 140878246) is tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate is CC(C)(C)OC(=O)NC1CCNc2cnn(CC(F)F)c21.
What is the InChIKey of tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate?
The InChIKey is LWRTZAXVUNSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-13(2,3)21-12(20)18-8-4-5-16-9-6-17-19(11(8)9)7-10(14)15/h6,8,10,16H,4-5,7H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate?
tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate has a molecular weight of 302.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,2-difluoroethyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]carbamate is sourced from PubChem (CID 140878246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).