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

C21H29N5O6S — CID 137018233

IUPACtert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N=S4(=O)CCOCC4)cnn23)CC1
InChIInChI=1S/C21H29N5O6S/c1-21(2,3)32-20(29)25-6-4-14(5-7-25)16-12-17(27)23-18-15(13-22-26(16)18)19(28)24-33(30)10-8-31-9-11-33/h12-14H,4-11H2,1-3H3,(H,23,27)
InChIKeyIWSMHKWGKMDNLP-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.78
Rot. Bonds2

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

tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018233) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018233
Molecular FormulaC21H29N5O6S
Molecular Weight479.56 g/mol
Exact Mass479.18
IUPAC Nametert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N=S4(=O)CCOCC4)cnn23)CC1
InChIInChI=1S/C21H29N5O6S/c1-21(2,3)32-20(29)25-6-4-14(5-7-25)16-12-17(27)23-18-15(13-22-26(16)18)19(28)24-33(30)10-8-31-9-11-33/h12-14H,4-11H2,1-3H3,(H,23,27)
InChIKeyIWSMHKWGKMDNLP-UHFFFAOYSA-N
XLogP1.78
TPSA135.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10118930, Example 37
CID 137018291
US10118930, Example 345
CID 137018369
US10118930, Example 23
CID 137018513
3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025631
2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025671
tert-butyl 4-[3-(4,4-difluoropiperidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025810
3,3,3-trifluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025830
2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025880
2,2,2-trifluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137026143
tert-butyl 4-[3-(3,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026162
tert-butyl 4-[3-(2,3-difluoroazetidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026163
tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoro-2-oxopropyl)sulfanylcarbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137251805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018233) is tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)N=S4(=O)CCOCC4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is IWSMHKWGKMDNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-21(2,3)32-20(29)25-6-4-14(5-7-25)16-12-17(27)23-18-15(13-22-26(16)18)19(28)24-33(30)10-8-31-9-11-33/h12-14H,4-11H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-oxo-3-[(4-oxo-1,4-oxathian-4-ylidene)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).