7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one

C24H25N3O3 — CID 118377456

IUPAC7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2OC2CCCCC2O)CN1Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C24H25N3O3/c28-20-5-1-2-6-21(20)30-22-7-3-4-18-15-27(24(29)23(18)22)14-16-8-10-17(11-9-16)19-12-13-25-26-19/h3-4,7-13,20-21,28H,1-2,5-6,14-15H2,(H,25,26)
InChIKeyPFKSWXNSWMIEMN-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.91
Rot. Bonds5

About 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one

7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 118377456) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID118377456
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2OC2CCCCC2O)CN1Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C24H25N3O3/c28-20-5-1-2-6-21(20)30-22-7-3-4-18-15-27(24(29)23(18)22)14-16-8-10-17(11-9-16)19-12-13-25-26-19/h3-4,7-13,20-21,28H,1-2,5-6,14-15H2,(H,25,26)
InChIKeyPFKSWXNSWMIEMN-UHFFFAOYSA-N
XLogP3.91
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 118376998
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167273
2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
CID 90167158
4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
CID 131992702
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one
CID 118377243
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166943
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167271
3-fluoro-2-[[3-oxo-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1H-isoindol-4-yl]oxy]benzonitrile;hydrochloride
CID 118377085
2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377214

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one (CID 118377456) is 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one is O=C1c2c(cccc2OC2CCCCC2O)CN1Cc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is PFKSWXNSWMIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-20-5-1-2-6-21(20)30-22-7-3-4-18-15-27(24(29)23(18)22)14-16-8-10-17(11-9-16)19-12-13-25-26-19/h3-4,7-13,20-21,28H,1-2,5-6,14-15H2,(H,25,26).
What are the key properties of 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one?
7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 403.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118377456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).