2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H33N5O3 — CID 98079549

IUPAC2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCC(=O)N1CCC[C@H]1c1cc2nc(C3CCN(C(C)C)CC3)cc(=O)n2[nH]1
InChIInChI=1S/C22H33N5O3/c1-15(2)25-10-6-16(7-11-25)17-14-22(29)27-20(23-17)13-18(24-27)19-5-4-9-26(19)21(28)8-12-30-3/h13-16,19,24H,4-12H2,1-3H3/t19-/m0/s1
InChIKeyGJSMCMDVRDGADX-IBGZPJMESA-N
MW415.54 g/mol
LogP2.31
Rot. Bonds6

About 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98079549) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98079549
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOCCC(=O)N1CCC[C@H]1c1cc2nc(C3CCN(C(C)C)CC3)cc(=O)n2[nH]1
InChIInChI=1S/C22H33N5O3/c1-15(2)25-10-6-16(7-11-25)17-14-22(29)27-20(23-17)13-18(24-27)19-5-4-9-26(19)21(28)8-12-30-3/h13-16,19,24H,4-12H2,1-3H3/t19-/m0/s1
InChIKeyGJSMCMDVRDGADX-IBGZPJMESA-N
XLogP2.31
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98079538
tert-butyl 2-(5-cyclopropyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 76668485
5-[1-(3-methoxypropanoyl)piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110132729
5-[(2R)-1-acetylpiperidin-2-yl]-11-(3-methoxypropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92549174
11-butanoyl-5-[(2S)-1-(3-methoxypropanoyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080380
5-ethyl-2-[(2S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98061971
2-[1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214771
5,6-dimethyl-2-[1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214727
2-[1-[3-(3-ethoxy-1,2-oxazol-5-yl)propanoyl]piperidin-2-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216072
5-[(2R)-1-(2-phenylacetyl)pyrrolidin-2-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579346
5-ethyl-2-[1-[2-(2-oxopyrimidin-1-yl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216075
5-[(2S)-1-(2-methylpropanoyl)pyrrolidin-2-yl]-12-propan-2-yl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98080122

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98079549) is 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COCCC(=O)N1CCC[C@H]1c1cc2nc(C3CCN(C(C)C)CC3)cc(=O)n2[nH]1.
What is the InChIKey of 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GJSMCMDVRDGADX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N5O3/c1-15(2)25-10-6-16(7-11-25)17-14-22(29)27-20(23-17)13-18(24-27)19-5-4-9-26(19)21(28)8-12-30-3/h13-16,19,24H,4-12H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 415.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-methoxypropanoyl)pyrrolidin-2-yl]-5-(1-propan-2-ylpiperidin-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98079549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).