tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate

C19H29F2N3O2 — CID 126489532

IUPACtert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C19H29F2N3O2/c1-13-11-16(24(22-13)15-5-8-19(20,21)12-15)14-6-9-23(10-7-14)17(25)26-18(2,3)4/h11,14-15H,5-10,12H2,1-4H3
InChIKeyZFYGEURQZSRJMD-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 126489532) has the molecular formula C19H29F2N3O2 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate
PubChem CID126489532
Molecular FormulaC19H29F2N3O2
Molecular Weight369.46 g/mol
Exact Mass369.22
IUPAC Nametert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C19H29F2N3O2/c1-13-11-16(24(22-13)15-5-8-19(20,21)12-15)14-6-9-23(10-7-14)17(25)26-18(2,3)4/h11,14-15H,5-10,12H2,1-4H3
InChIKeyZFYGEURQZSRJMD-UHFFFAOYSA-N
XLogP4.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1R,5S)-6-(3-iodo-1-propan-2-ylpyrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292731
tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 91604925
1-tert-Butoxycarbonyl-4-(2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-(2H)-indazol-3-yl)piperidine
CID 21912773
1-[4-(1,3-Diethylpyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23557459
Tert-butyl-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
CID 67185086
Tert-butyl-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamic acid
CID 67186709
tert-butyl 1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69178130
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-butyl 4-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 90292736
tert-butyl (1S,5R)-6-[5-iodo-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292784
tert-butyl 3-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292797
tert-butyl N-[4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]cyclohexyl]carbamate
CID 90794819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate (CID 126489532) is tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n(C2CCC(F)(F)C2)n1.
What is the InChIKey of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is ZFYGEURQZSRJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O2/c1-13-11-16(24(22-13)15-5-8-19(20,21)12-15)14-6-9-23(10-7-14)17(25)26-18(2,3)4/h11,14-15H,5-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126489532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).