2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H30N4O3 — CID 110216215

IUPAC2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc2nc(C3CCN(C(=O)CCC4CCCO4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)17-12-18-22-16(11-20(27)25(18)23-17)14-8-9-24(13-14)19(26)7-6-15-5-4-10-28-15/h11-12,14-15,23H,4-10,13H2,1-3H3
InChIKeyJEXAXKSFTLLHDU-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.60
Rot. Bonds4

About 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 110216215) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID110216215
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1cc2nc(C3CCN(C(=O)CCC4CCCO4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)17-12-18-22-16(11-20(27)25(18)23-17)14-8-9-24(13-14)19(26)7-6-15-5-4-10-28-15/h11-12,14-15,23H,4-10,13H2,1-3H3
InChIKeyJEXAXKSFTLLHDU-UHFFFAOYSA-N
XLogP2.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-5-[(3S)-1-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98063658
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
5-[1-[3-(oxolan-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 71871692
5-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-1H-pyrazole-3-carboxamide
CID 96514055
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 103900586
2-methyl-5-[1-[(2S)-oxane-2-carbonyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 124977155
2-methyl-5-[1-(oxane-2-carbonyl)piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110132890
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
3-[1-[3-(oxan-2-yl)propanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137182018
6,8-dimethyl-3-[(3S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]piperidin-3-yl]-2H-isoquinolin-1-one
CID 95811054
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049
N-(5-tert-butyl-1H-pyrazol-3-yl)-3-(oxolan-2-yl)propanamide
CID 47067695

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 110216215) is 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1cc2nc(C3CCN(C(=O)CCC4CCCO4)C3)cc(=O)n2[nH]1.
What is the InChIKey of 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JEXAXKSFTLLHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2,3)17-12-18-22-16(11-20(27)25(18)23-17)14-8-9-24(13-14)19(26)7-6-15-5-4-10-28-15/h11-12,14-15,23H,4-10,13H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 386.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[1-[3-(oxolan-2-yl)propanoyl]pyrrolidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 110216215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).