2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile

C20H20N6O2 — CID 142706245

IUPAC2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(-c2nn(CC#N)cc2-c2ccnc(N3CC(O)C3)n2)ccc1C
InChIInChI=1S/C20H20N6O2/c1-13-3-4-14(9-18(13)28-2)19-16(12-26(24-19)8-6-21)17-5-7-22-20(23-17)25-10-15(27)11-25/h3-5,7,9,12,15,27H,8,10-11H2,1-2H3
InChIKeyLTAGGXLHUFPOGQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile

2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 142706245) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID142706245
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(-c2nn(CC#N)cc2-c2ccnc(N3CC(O)C3)n2)ccc1C
InChIInChI=1S/C20H20N6O2/c1-13-3-4-14(9-18(13)28-2)19-16(12-26(24-19)8-6-21)17-5-7-22-20(23-17)25-10-15(27)11-25/h3-5,7,9,12,15,27H,8,10-11H2,1-2H3
InChIKeyLTAGGXLHUFPOGQ-UHFFFAOYSA-N
XLogP2.03
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile (CID 142706245) is 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(-c2nn(CC#N)cc2-c2ccnc(N3CC(O)C3)n2)ccc1C.
What is the InChIKey of 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is LTAGGXLHUFPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-13-3-4-14(9-18(13)28-2)19-16(12-26(24-19)8-6-21)17-5-7-22-20(23-17)25-10-15(27)11-25/h3-5,7,9,12,15,27H,8,10-11H2,1-2H3.
What are the key properties of 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile?
2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 376.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxyazetidin-1-yl)pyrimidin-4-yl]-3-(3-methoxy-4-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 142706245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).