tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate

C14H19FN4O2 — CID 156705862

IUPACtert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCn1nc([C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-9(15)5-12(19)11-6-10(7-16)18(4)17-11/h6,9,12H,5,8H2,1-4H3/t9-,12-/m0/s1
InChIKeyZBCQOVBZYAJHCD-CABZTGNLSA-N
MW294.33 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 156705862) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID156705862
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Nametert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCn1nc([C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)cc1C#N
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-9(15)5-12(19)11-6-10(7-16)18(4)17-11/h6,9,12H,5,8H2,1-4H3/t9-,12-/m0/s1
InChIKeyZBCQOVBZYAJHCD-CABZTGNLSA-N
XLogP2.31
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-((5-cyano-1-methyl-1H-pyrazol-3-yl)methyl)-N-methylcarbamat
CID 117810337
tert-butyl N-[[5-cyano-1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 89816406
1-[3-[5-Butyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
CID 144862607
Tert-butyl 2-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
CID 145451662
tert-butyl (2S,4R)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate
CID 156705849
Tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 175241168
Tert-butyl 2-[1-(dimethylamino)-2,2,2-trifluoroethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176001950
Tert-butyl 2-[1-(dimethylamino)-2,2-difluoroethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176001965
Tert-butyl 2-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 178139411
tert-butyl (2R)-2-[1-(2-amino-2-methylpropyl)-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidine-1-carboxylate
CID 178139449
Di-t-butyl [(5-cyano-1-methyl-1h-pyrazol-3-yl)methyl]imidodicarbonate
CID 129891894
tert-butyl (2S,4S)-4-(4-cyano-5-ethyl-3-ethynylpyrazol-1-yl)-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 165034414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate (CID 156705862) is tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate is Cn1nc([C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)cc1C#N.
What is the InChIKey of tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZBCQOVBZYAJHCD-CABZTGNLSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)19-8-9(15)5-12(19)11-6-10(7-16)18(4)17-11/h6,9,12H,5,8H2,1-4H3/t9-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(5-cyano-1-methylpyrazol-3-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 156705862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).