3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one

C20H19ClN4O2 — CID 176906755

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2Cc2c(Cl)cnn2C)cn1
InChIInChI=1S/C20H19ClN4O2/c1-24-18(16(21)11-23-24)9-17-14-5-3-4-6-15(14)20(26)25(17)12-13-7-8-19(27-2)22-10-13/h3-8,10-11,17H,9,12H2,1-2H3
InChIKeyFPTYSUQPXLQSKX-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.42
Rot. Bonds5

About 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one (PubChem CID 176906755) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
PubChem CID176906755
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3C2Cc2c(Cl)cnn2C)cn1
InChIInChI=1S/C20H19ClN4O2/c1-24-18(16(21)11-23-24)9-17-14-5-3-4-6-15(14)20(26)25(17)12-13-7-8-19(27-2)22-10-13/h3-8,10-11,17H,9,12H2,1-2H3
InChIKeyFPTYSUQPXLQSKX-UHFFFAOYSA-N
XLogP3.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(1-methylbenzotriazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907115
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-methoxy-3H-isoindol-1-one
CID 176906576
(3S)-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(1-methyltriazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907075
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176907094
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
CID 176907097
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one
CID 176906887
2-(2H-benzotriazol-5-ylmethyl)-4-chloro-3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3H-isoindol-1-one
CID 176906564
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
CID 176906927
6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[(4-hydroxyphenyl)methyl]-6H-pyrrolo[3,4-d][1,3]thiazol-4-one
CID 176907262
3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 67482667

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one (CID 176906755) is 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one is COc1ccc(CN2C(=O)c3ccccc3C2Cc2c(Cl)cnn2C)cn1.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one?
The InChIKey is FPTYSUQPXLQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-24-18(16(21)11-23-24)9-17-14-5-3-4-6-15(14)20(26)25(17)12-13-7-8-19(27-2)22-10-13/h3-8,10-11,17H,9,12H2,1-2H3.
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one?
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one has a molecular weight of 382.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 176906755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).