tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate

C20H24N4O3S — CID 137018412

IUPACtert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4cccs4)cnn23)CC1
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)27-19(26)23-8-6-13(7-9-23)15-11-17(25)22-18-14(12-21-24(15)18)16-5-4-10-28-16/h4-5,10-13H,6-9H2,1-3H3,(H,22,25)
InChIKeyXKVHORGVXBUDRS-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate

tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate (PubChem CID 137018412) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
PubChem CID137018412
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Nametert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4cccs4)cnn23)CC1
InChIInChI=1S/C20H24N4O3S/c1-20(2,3)27-19(26)23-8-6-13(7-9-23)15-11-17(25)22-18-14(12-21-24(15)18)16-5-4-10-28-16/h4-5,10-13H,6-9H2,1-3H3,(H,22,25)
InChIKeyXKVHORGVXBUDRS-UHFFFAOYSA-N
XLogP3.87
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

US10118930, Example 59
CID 137018249
US10118930, Example 66
CID 137018486
US10118930, Example 68
CID 137018655
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18156032
2-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
CID 136858585
[4-(4-Fluorophenyl)piperazin-1-yl]-(5-methyl-7-thiophen-3-yl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135844021
tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025871
5-(5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 137026147
N-(2-cyclopentylpyrazol-3-yl)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
CID 24596316
7-Benzyl-4-methyl-N-[2-(3-methyl-2-thienyl)ethyl]-9-oxo-4,5,6,7,8,9-hexahydropyrazolo[1,5-A]pyrido[4,3-D]pyrimidine-3-carboxamide
CID 53053708
3-Thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136378628
3-(4-phenylthiophen-2-yl)-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 136435530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate (CID 137018412) is tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4cccs4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
The InChIKey is XKVHORGVXBUDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-20(2,3)27-19(26)23-8-6-13(7-9-23)15-11-17(25)22-18-14(12-21-24(15)18)16-5-4-10-28-16/h4-5,10-13H,6-9H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-oxo-3-thiophen-2-yl-4H-pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate is sourced from PubChem (CID 137018412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).