7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

C23H23N3O3 — CID 90167273

IUPAC7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@H]2CCC[C@@H]2O)CN1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H23N3O3/c27-19-5-2-6-20(19)29-21-7-1-4-17-15-25(23(28)22(17)21)14-16-8-10-18(11-9-16)26-13-3-12-24-26/h1,3-4,7-13,19-20,27H,2,5-6,14-15H2/t19-,20-/m0/s1
InChIKeyASRVUZHVLDODEW-PMACEKPBSA-N
MW389.45 g/mol
LogP3.32
Rot. Bonds5

About 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one

7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (PubChem CID 90167273) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 g/mol. Its IUPAC name is 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
PubChem CID90167273
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Name7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@H]2CCC[C@@H]2O)CN1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H23N3O3/c27-19-5-2-6-20(19)29-21-7-1-4-17-15-25(23(28)22(17)21)14-16-8-10-18(11-9-16)26-13-3-12-24-26/h1,3-4,7-13,19-20,27H,2,5-6,14-15H2/t19-,20-/m0/s1
InChIKeyASRVUZHVLDODEW-PMACEKPBSA-N
XLogP3.32
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167271
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166943
2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 118376998
7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377456
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
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
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
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
4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90167316
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3H-isoindol-1-one
CID 118377385

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one (CID 90167273) is 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is O=C1c2c(cccc2O[C@H]2CCC[C@@H]2O)CN1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is ASRVUZHVLDODEW-PMACEKPBSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-19-5-2-6-20(19)29-21-7-1-4-17-15-25(23(28)22(17)21)14-16-8-10-18(11-9-16)26-13-3-12-24-26/h1,3-4,7-13,19-20,27H,2,5-6,14-15H2/t19-,20-/m0/s1.
What are the key properties of 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one?
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 389.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 90167273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).