6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C17H24N4O4 — CID 155917060

IUPAC6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@@]1(CO)CN(C(=O)c2cnc3cc(C)[nH]n3c2=O)CC[C@H]1O
InChIInChI=1S/C17H24N4O4/c1-3-5-17(10-22)9-20(6-4-13(17)23)15(24)12-8-18-14-7-11(2)19-21(14)16(12)25/h7-8,13,19,22-23H,3-6,9-10H2,1-2H3/t13-,17+/m1/s1
InChIKeyRSAXSMORWBUXHS-DYVFJYSZSA-N
MW348.40 g/mol
LogP0.32
Rot. Bonds4

About 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155917060) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155917060
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCC[C@@]1(CO)CN(C(=O)c2cnc3cc(C)[nH]n3c2=O)CC[C@H]1O
InChIInChI=1S/C17H24N4O4/c1-3-5-17(10-22)9-20(6-4-13(17)23)15(24)12-8-18-14-7-11(2)19-21(14)16(12)25/h7-8,13,19,22-23H,3-6,9-10H2,1-2H3/t13-,17+/m1/s1
InChIKeyRSAXSMORWBUXHS-DYVFJYSZSA-N
XLogP0.32
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 70775237
6-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 70777490
6-[(3S,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133113251
6-{[rel-(2R,4R)-4-hydroxy-2-isopropyl-1-oxa-9-azaspiro[5.5]undec-9-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 154570209
5-{[rel-(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propyl-1-piperidinyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 155506321
formic acid;6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155971801
6-[(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 163313674
6-{[rel-(1R,5R)-1-methoxy-7-azaspiro[4.5]dec-7-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 164691828
6-{[rel-(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undec-2-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one formate
CID 165428406
formic acid;6-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 166598875

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155917060) is 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCC[C@@]1(CO)CN(C(=O)c2cnc3cc(C)[nH]n3c2=O)CC[C@H]1O.
What is the InChIKey of 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RSAXSMORWBUXHS-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-3-5-17(10-22)9-20(6-4-13(17)23)15(24)12-8-18-14-7-11(2)19-21(14)16(12)25/h7-8,13,19,22-23H,3-6,9-10H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 348.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155917060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).