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

C25H23ClF3N3O2 — CID 142797669

IUPAC4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(C(F)(F)F)c(Cl)c2C(Cc2ccc(-n3cccn3)cc2)N1C1CCCCC1O
InChIInChI=1S/C25H23ClF3N3O2/c26-23-18(25(27,28)29)11-10-17-22(23)20(32(24(17)34)19-4-1-2-5-21(19)33)14-15-6-8-16(9-7-15)31-13-3-12-30-31/h3,6-13,19-21,33H,1-2,4-5,14H2
InChIKeyFMTBOJZGVOSEIW-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.59
Rot. Bonds4

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

4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 142797669) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID142797669
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(C(F)(F)F)c(Cl)c2C(Cc2ccc(-n3cccn3)cc2)N1C1CCCCC1O
InChIInChI=1S/C25H23ClF3N3O2/c26-23-18(25(27,28)29)11-10-17-22(23)20(32(24(17)34)19-4-1-2-5-21(19)33)14-15-6-8-16(9-7-15)31-13-3-12-30-31/h3,6-13,19-21,33H,1-2,4-5,14H2
InChIKeyFMTBOJZGVOSEIW-UHFFFAOYSA-N
XLogP5.59
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 142797676
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
2-[(4-pyrazol-1-ylphenyl)methylamino]cyclohexan-1-ol
CID 60612400
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
1-[4-(2-cyclohexylethyl)phenyl]pyrazole
CID 91400581
5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 54763442
2-(2-fluorophenyl)-9-hydroxy-5-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[4,3-c]quinolin-3-one
CID 51347629
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 110933218
(3S,8aS)-3-methyl-2-[(4-pyrazol-1-ylphenyl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165424262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one (CID 142797669) is 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2ccc(C(F)(F)F)c(Cl)c2C(Cc2ccc(-n3cccn3)cc2)N1C1CCCCC1O.
What is the InChIKey of 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is FMTBOJZGVOSEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-23-18(25(27,28)29)11-10-17-22(23)20(32(24(17)34)19-4-1-2-5-21(19)33)14-15-6-8-16(9-7-15)31-13-3-12-30-31/h3,6-13,19-21,33H,1-2,4-5,14H2.
What are the key properties of 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?
4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 489.93 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-hydroxycyclohexyl)-3-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 142797669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).