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

C24H24ClN3O2 — CID 142797676

IUPAC5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2C(Cc2ccc(-n3cccn3)cc2)N1C1CCCCC1O
InChIInChI=1S/C24H24ClN3O2/c25-17-8-11-19-20(15-17)22(28(24(19)30)21-4-1-2-5-23(21)29)14-16-6-9-18(10-7-16)27-13-3-12-26-27/h3,6-13,15,21-23,29H,1-2,4-5,14H2
InChIKeyCJMDZLRNIAXOLY-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.57
Rot. Bonds4

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

5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 142797676) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID142797676
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2ccc(Cl)cc2C(Cc2ccc(-n3cccn3)cc2)N1C1CCCCC1O
InChIInChI=1S/C24H24ClN3O2/c25-17-8-11-19-20(15-17)22(28(24(19)30)21-4-1-2-5-23(21)29)14-16-6-9-18(10-7-16)27-13-3-12-26-27/h3,6-13,15,21-23,29H,1-2,4-5,14H2
InChIKeyCJMDZLRNIAXOLY-UHFFFAOYSA-N
XLogP4.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 142797669
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478428
2-[(4-pyrazol-1-ylphenyl)methylamino]cyclohexan-1-ol
CID 60612400
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
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 110933218
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985
1-(3-chlorophenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 43058932
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(pyridin-3-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478279
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 142797676) is 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is O=C1c2ccc(Cl)cc2C(Cc2ccc(-n3cccn3)cc2)N1C1CCCCC1O.
What is the InChIKey of 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is CJMDZLRNIAXOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-17-8-11-19-20(15-17)22(28(24(19)30)21-4-1-2-5-23(21)29)14-16-6-9-18(10-7-16)27-13-3-12-26-27/h3,6-13,15,21-23,29H,1-2,4-5,14H2.
What are the key properties of 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 421.93 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 142797676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).