3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one

C25H21N5O2 — CID 118375227

IUPAC3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4c(=O)n3C)cc2)n1
InChIInChI=1S/C25H21N5O2/c1-29-15-21(17-11-13-26-14-12-17)24(28-29)18-7-9-19(10-8-18)32-16-23-27-22-6-4-3-5-20(22)25(31)30(23)2/h3-15H,16H2,1-2H3
InChIKeyYWGMJOFUWHMUTC-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.97
Rot. Bonds5

About 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one

3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one (PubChem CID 118375227) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one
PubChem CID118375227
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4c(=O)n3C)cc2)n1
InChIInChI=1S/C25H21N5O2/c1-29-15-21(17-11-13-26-14-12-17)24(28-29)18-7-9-19(10-8-18)32-16-23-27-22-6-4-3-5-20(22)25(31)30(23)2/h3-15H,16H2,1-2H3
InChIKeyYWGMJOFUWHMUTC-UHFFFAOYSA-N
XLogP3.97
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one (CID 118375227) is 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4c(=O)n3C)cc2)n1.
What is the InChIKey of 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one?
The InChIKey is YWGMJOFUWHMUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-29-15-21(17-11-13-26-14-12-17)24(28-29)18-7-9-19(10-8-18)32-16-23-27-22-6-4-3-5-20(22)25(31)30(23)2/h3-15H,16H2,1-2H3.
What are the key properties of 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one?
3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one has a molecular weight of 423.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinazolin-4-one is sourced from PubChem (CID 118375227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).