ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate

C20H21FN4O2 — CID 95183719

IUPACethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1
InChIInChI=1S/C20H21FN4O2/c1-2-27-20(26)15-4-3-10-24(13-15)19-18-12-17(23-25(18)11-9-22-19)14-5-7-16(21)8-6-14/h5-9,11-12,15H,2-4,10,13H2,1H3/t15-/m0/s1
InChIKeyXTAAHEZUXMPYDU-HNNXBMFYSA-N
MW368.41 g/mol
LogP3.31
Rot. Bonds4

About ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate

ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate (PubChem CID 95183719) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
PubChem CID95183719
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Nameethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1
InChIInChI=1S/C20H21FN4O2/c1-2-27-20(26)15-4-3-10-24(13-15)19-18-12-17(23-25(18)11-9-22-19)14-5-7-16(21)8-6-14/h5-9,11-12,15H,2-4,10,13H2,1H3/t15-/m0/s1
InChIKeyXTAAHEZUXMPYDU-HNNXBMFYSA-N
XLogP3.31
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-1-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate
CID 95183731
(3S)-N-[(4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073624
1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 53085986
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892125
ethyl 1-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 3230011
1-[2-(4-ethoxyphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-4-carboxylic acid
CID 46507058
1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[1-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 50796543
1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50796512
(3S)-N-benzyl-1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 92892016
ethyl 1-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)piperidine-4-carboxylate
CID 104733371
ethyl 1-(3-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113371227
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate (CID 95183719) is ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1.
What is the InChIKey of ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
The InChIKey is XTAAHEZUXMPYDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-2-27-20(26)15-4-3-10-24(13-15)19-18-12-17(23-25(18)11-9-22-19)14-5-7-16(21)8-6-14/h5-9,11-12,15H,2-4,10,13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 95183719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).