4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

C24H24ClN3O — CID 146614246

IUPAC4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1Cl)CN(C1CCCC1)C2=O
InChIInChI=1S/C24H24ClN3O/c1-16-18(13-17-7-9-20(10-8-17)28-12-4-11-26-28)14-21-22(23(16)25)15-27(24(21)29)19-5-2-3-6-19/h4,7-12,14,19H,2-3,5-6,13,15H2,1H3
InChIKeyXWNFMOXCZWUOAV-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.32
Rot. Bonds4

About 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 146614246) has the molecular formula C24H24ClN3O and a molecular weight of 405.93 g/mol. Its IUPAC name is 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID146614246
Molecular FormulaC24H24ClN3O
Molecular Weight405.93 g/mol
Exact Mass405.16
IUPAC Name4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESCc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1Cl)CN(C1CCCC1)C2=O
InChIInChI=1S/C24H24ClN3O/c1-16-18(13-17-7-9-20(10-8-17)28-12-4-11-26-28)14-21-22(23(16)25)15-27(24(21)29)19-5-2-3-6-19/h4,7-12,14,19H,2-3,5-6,13,15H2,1H3
InChIKeyXWNFMOXCZWUOAV-UHFFFAOYSA-N
XLogP5.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-4-fluoro-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 144950890
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
8-fluoro-7-methyl-3-(oxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-2H-1,3-benzoxazin-4-one
CID 155275201
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
3-cyclohexyl-7-methyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-2H-1,3-benzoxazin-4-one
CID 155275173
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
4,5-dimethyl-2-(oxan-3-yl)-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 123872834
4,5-dimethyl-2-[(3R)-oxan-3-yl]-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 146614283
4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
CID 118468190

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 146614246) is 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1Cl)CN(C1CCCC1)C2=O.
What is the InChIKey of 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is XWNFMOXCZWUOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O/c1-16-18(13-17-7-9-20(10-8-17)28-12-4-11-26-28)14-21-22(23(16)25)15-27(24(21)29)19-5-2-3-6-19/h4,7-12,14,19H,2-3,5-6,13,15H2,1H3.
What are the key properties of 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 405.93 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 146614246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).