6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one

C25H29N7O3 — CID 134451448

IUPAC6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccn[nH]4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C25H29N7O3/c1-17(18-6-4-3-5-7-18)14-20(33)31-12-9-25(35,10-13-31)15-32-16-26-21-22(24(32)34)29-30(2)23(21)19-8-11-27-28-19/h3-8,11,16-17,35H,9-10,12-15H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyFBCJMPWAGHWXHF-QGZVFWFLSA-N
MW475.55 g/mol
LogP2.07
Rot. Bonds6

About 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one

6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451448) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451448
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccn[nH]4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C25H29N7O3/c1-17(18-6-4-3-5-7-18)14-20(33)31-12-9-25(35,10-13-31)15-32-16-26-21-22(24(32)34)29-30(2)23(21)19-8-11-27-28-19/h3-8,11,16-17,35H,9-10,12-15H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyFBCJMPWAGHWXHF-QGZVFWFLSA-N
XLogP2.07
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one (CID 134451448) is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccn[nH]4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is FBCJMPWAGHWXHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-17(18-6-4-3-5-7-18)14-20(33)31-12-9-25(35,10-13-31)15-32-16-26-21-22(24(32)34)29-30(2)23(21)19-8-11-27-28-19/h3-8,11,16-17,35H,9-10,12-15H2,1-2H3,(H,27,28)/t17-/m1/s1.
What are the key properties of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one?
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 475.55 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-(1H-pyrazol-5-yl)pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).