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

C18H26N4O6 — CID 155971801

IUPACformic acid;6-[(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.O=CO
InChIInChI=1S/C17H24N4O4.CH2O2/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;2-1-3/h7-8,13,19,22-23H,3-6,9-10H2,1-2H3;1H,(H,2,3)/t13-,17+;/m1./s1
InChIKeyNGJGGLGUROSRSC-YNDBEVAQSA-N
MW394.43 g/mol
LogP0.02
Rot. Bonds4

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

formic acid;6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155971801) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is formic acid;6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Nameformic acid;6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155971801
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Nameformic acid;6-[(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.O=CO
InChIInChI=1S/C17H24N4O4.CH2O2/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;2-1-3/h7-8,13,19,22-23H,3-6,9-10H2,1-2H3;1H,(H,2,3)/t13-,17+;/m1./s1
InChIKeyNGJGGLGUROSRSC-YNDBEVAQSA-N
XLogP0.02
TPSA148.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
6-{[rel-(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propyl-1-piperidinyl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one formate
CID 155917060
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-(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 formic acid;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 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) is formic acid;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 formic acid;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 formic acid;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.O=CO.
What is the InChIKey of formic acid;6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NGJGGLGUROSRSC-YNDBEVAQSA-N. The full InChI is InChI=1S/C17H24N4O4.CH2O2/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;2-1-3/h7-8,13,19,22-23H,3-6,9-10H2,1-2H3;1H,(H,2,3)/t13-,17+;/m1./s1.
What are the key properties of formic acid;6-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
formic acid;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 394.43 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;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 155971801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).