(3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid

C19H28N4O5 — CID 171316995

IUPAC(3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cnn3c(C)cc(C)nc23)CC[C@@H]1O.O=CO
InChIInChI=1S/C18H26N4O3.CH2O2/c1-4-6-18(17(24)25)11-21(7-5-15(18)23)10-14-9-19-22-13(3)8-12(2)20-16(14)22;2-1-3/h8-9,15,23H,4-7,10-11H2,1-3H3,(H,24,25);1H,(H,2,3)/t15-,18+;/m0./s1
InChIKeyDSIVLLXIRYPGLD-QVNYQEOOSA-N
MW392.46 g/mol
LogP1.48
Rot. Bonds5

About (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid

(3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid (PubChem CID 171316995) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid
PubChem CID171316995
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name(3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2cnn3c(C)cc(C)nc23)CC[C@@H]1O.O=CO
InChIInChI=1S/C18H26N4O3.CH2O2/c1-4-6-18(17(24)25)11-21(7-5-15(18)23)10-14-9-19-22-13(3)8-12(2)20-16(14)22;2-1-3/h8-9,15,23H,4-7,10-11H2,1-3H3,(H,24,25);1H,(H,2,3)/t15-,18+;/m0./s1
InChIKeyDSIVLLXIRYPGLD-QVNYQEOOSA-N
XLogP1.48
TPSA128.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid (CID 171316995) is (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid is CCC[C@@]1(C(=O)O)CN(Cc2cnn3c(C)cc(C)nc23)CC[C@@H]1O.O=CO.
What is the InChIKey of (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid?
The InChIKey is DSIVLLXIRYPGLD-QVNYQEOOSA-N. The full InChI is InChI=1S/C18H26N4O3.CH2O2/c1-4-6-18(17(24)25)11-21(7-5-15(18)23)10-14-9-19-22-13(3)8-12(2)20-16(14)22;2-1-3/h8-9,15,23H,4-7,10-11H2,1-3H3,(H,24,25);1H,(H,2,3)/t15-,18+;/m0./s1.
What are the key properties of (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid?
(3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid has a molecular weight of 392.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 171316995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).