N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide

C25H28N4O5 — CID 71693534

IUPACN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCOc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cc(C)n(C)n4)cc3)[C@H]2CO)cc1
InChIInChI=1S/C25H28N4O5/c1-16-12-21(27-28(16)2)25(32)26-19-8-6-18(7-9-19)24-22(14-30)29(23(31)15-34-24)13-17-4-10-20(33-3)11-5-17/h4-12,22,24,30H,13-15H2,1-3H3,(H,26,32)/t22-,24-/m1/s1
InChIKeyATKWSFYLTUAAFP-ISKFKSNPSA-N
MW464.52 g/mol
LogP2.45
Rot. Bonds7

About N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide

N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 71693534) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID71693534
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCOc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cc(C)n(C)n4)cc3)[C@H]2CO)cc1
InChIInChI=1S/C25H28N4O5/c1-16-12-21(27-28(16)2)25(32)26-19-8-6-18(7-9-19)24-22(14-30)29(23(31)15-34-24)13-17-4-10-20(33-3)11-5-17/h4-12,22,24,30H,13-15H2,1-3H3,(H,26,32)/t22-,24-/m1/s1
InChIKeyATKWSFYLTUAAFP-ISKFKSNPSA-N
XLogP2.45
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide (CID 71693534) is N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide is COc1ccc(CN2C(=O)CO[C@H](c3ccc(NC(=O)c4cc(C)n(C)n4)cc3)[C@H]2CO)cc1.
What is the InChIKey of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is ATKWSFYLTUAAFP-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16-12-21(27-28(16)2)25(32)26-19-8-6-18(7-9-19)24-22(14-30)29(23(31)15-34-24)13-17-4-10-20(33-3)11-5-17/h4-12,22,24,30H,13-15H2,1-3H3,(H,26,32)/t22-,24-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide?
N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]-5-oxomorpholin-2-yl]phenyl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 71693534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).