2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

C24H25N3O3 — CID 118468379

IUPAC2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2
InChIInChI=1S/C24H25N3O3/c1-16-11-19-14-26(22-15-30-10-7-23(22)28)24(29)21(19)13-18(16)12-17-3-5-20(6-4-17)27-9-2-8-25-27/h2-6,8-9,11,13,22-23,28H,7,10,12,14-15H2,1H3/t22-,23-/m0/s1
InChIKeyCIOXJXTUHLQCCP-GOTSBHOMSA-N
MW403.48 g/mol
LogP2.88
Rot. Bonds4

About 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 118468379) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID118468379
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2
InChIInChI=1S/C24H25N3O3/c1-16-11-19-14-26(22-15-30-10-7-23(22)28)24(29)21(19)13-18(16)12-17-3-5-20(6-4-17)27-9-2-8-25-27/h2-6,8-9,11,13,22-23,28H,7,10,12,14-15H2,1H3/t22-,23-/m0/s1
InChIKeyCIOXJXTUHLQCCP-GOTSBHOMSA-N
XLogP2.88
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
CID 118468117
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
5-ethyl-6-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]-2-(2-hydroxycyclopentyl)-3H-isoindol-1-one
CID 123573658
2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468152
8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one
CID 155275201
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
N-[(3S,4S)-4-hydroxyoxan-3-yl]-5,6-dimethyl-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017457
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
CID 118474210
4-fluoro-2-(4-hydroxyoxan-3-yl)-5-methoxy-6-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 123623677

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 118468379) is 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is Cc1cc2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N([C@H]1COCC[C@@H]1O)C2.
What is the InChIKey of 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is CIOXJXTUHLQCCP-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-11-19-14-26(22-15-30-10-7-23(22)28)24(29)21(19)13-18(16)12-17-3-5-20(6-4-17)27-9-2-8-25-27/h2-6,8-9,11,13,22-23,28H,7,10,12,14-15H2,1H3/t22-,23-/m0/s1.
What are the key properties of 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 403.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118468379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).