[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

C16H18N6O2 — CID 134707181

IUPAC[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cc4ncccn4n3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C16H18N6O2/c1-10-5-12(19-18-10)6-11-8-21(9-14(11)23)16(24)13-7-15-17-3-2-4-22(15)20-13/h2-5,7,11,14,23H,6,8-9H2,1H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyQRQFOKUHHLGDIJ-RISCZKNCSA-N
MW326.36 g/mol
LogP0.44
Rot. Bonds3

About [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone

[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (PubChem CID 134707181) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
PubChem CID134707181
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)c3cc4ncccn4n3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C16H18N6O2/c1-10-5-12(19-18-10)6-11-8-21(9-14(11)23)16(24)13-7-15-17-3-2-4-22(15)20-13/h2-5,7,11,14,23H,6,8-9H2,1H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyQRQFOKUHHLGDIJ-RISCZKNCSA-N
XLogP0.44
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 135103031
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone
CID 135106206
(5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135096835
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 135120841
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 135101939
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-propoxyphenyl)methanone
CID 135103871
(5-cyclohexyl-1H-pyrazol-4-yl)-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135093256
[4-(2-aminoethyl)phenyl]-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
CID 135112421
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 135115981
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 135108218
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(3-phenyltriazol-4-yl)methanone
CID 155499899
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 56863896

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The IUPAC name of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone (CID 134707181) is [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The canonical SMILES for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is Cc1cc(C[C@@H]2CN(C(=O)c3cc4ncccn4n3)C[C@@H]2O)n[nH]1.
What is the InChIKey of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
The InChIKey is QRQFOKUHHLGDIJ-RISCZKNCSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-10-5-12(19-18-10)6-11-8-21(9-14(11)23)16(24)13-7-15-17-3-2-4-22(15)20-13/h2-5,7,11,14,23H,6,8-9H2,1H3,(H,18,19)/t11-,14+/m1/s1.
What are the key properties of [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone?
[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone has a molecular weight of 326.36 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone is sourced from PubChem (CID 134707181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).