[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C16H22N6O2 — CID 110108393

IUPAC[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCN1CCN([C@@H]2CN(C(=O)c3cnn4cccnc34)C[C@H]2O)CC1
InChIInChI=1S/C16H22N6O2/c1-19-5-7-20(8-6-19)13-10-21(11-14(13)23)16(24)12-9-18-22-4-2-3-17-15(12)22/h2-4,9,13-14,23H,5-8,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyVWJVEGOKMJXJHA-ZIAGYGMSSA-N
MW330.39 g/mol
LogP-0.84
Rot. Bonds2

About [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 110108393) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID110108393
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCN1CCN([C@@H]2CN(C(=O)c3cnn4cccnc34)C[C@H]2O)CC1
InChIInChI=1S/C16H22N6O2/c1-19-5-7-20(8-6-19)13-10-21(11-14(13)23)16(24)12-9-18-22-4-2-3-17-15(12)22/h2-4,9,13-14,23H,5-8,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyVWJVEGOKMJXJHA-ZIAGYGMSSA-N
XLogP-0.84
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 97018374
[3-(fluoromethyl)azetidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 121188842
(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 95857145
[3-(6-methylpyrazin-2-yl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 127246156
ethane;1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
CID 91104664
1-[(3S)-3-phenyl-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
CID 124982773
3-fluoro-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259369
[(2S)-2-propan-2-ylpyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 129369364
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110097965
[3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110113145
[(3R)-3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 125008934
[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 124969786

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 110108393) is [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is CN1CCN([C@@H]2CN(C(=O)c3cnn4cccnc34)C[C@H]2O)CC1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is VWJVEGOKMJXJHA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-19-5-7-20(8-6-19)13-10-21(11-14(13)23)16(24)12-9-18-22-4-2-3-17-15(12)22/h2-4,9,13-14,23H,5-8,10-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 330.39 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 110108393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).