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

C22H31N5O4 — CID 6619428

IUPACtert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)31-21(30)26-10-8-14(9-11-26)17-12-18(28)27-19(25-17)16(13-23-27)20(29)24-15-6-4-5-7-15/h12-15,23H,4-11H2,1-3H3,(H,24,29)
InChIKeyXSMPOMRCNYXDPN-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.81
Rot. Bonds3

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

tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 6619428) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID6619428
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nametert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1
InChIInChI=1S/C22H31N5O4/c1-22(2,3)31-21(30)26-10-8-14(9-11-26)17-12-18(28)27-19(25-17)16(13-23-27)20(29)24-15-6-4-5-7-15/h12-15,23H,4-11H2,1-3H3,(H,24,29)
InChIKeyXSMPOMRCNYXDPN-UHFFFAOYSA-N
XLogP2.81
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 6619428) is tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is XSMPOMRCNYXDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-22(2,3)31-21(30)26-10-8-14(9-11-26)17-12-18(28)27-19(25-17)16(13-23-27)20(29)24-15-6-4-5-7-15/h12-15,23H,4-11H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(cyclopentylcarbamoyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 6619428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).