2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole

C24H20N4O2 — CID 70813177

IUPAC2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole
SMILESCc1c(-c2ccncc2)c(OCc2ccc(-c3nc4ccccc4o3)cc2)nn1C
InChIInChI=1S/C24H20N4O2/c1-16-22(18-11-13-25-14-12-18)24(27-28(16)2)29-15-17-7-9-19(10-8-17)23-26-20-5-3-4-6-21(20)30-23/h3-14H,15H2,1-2H3
InChIKeyFMMGWMWAQRVFCA-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.18
Rot. Bonds5

About 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole

2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole (PubChem CID 70813177) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole
PubChem CID70813177
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole
SMILESCc1c(-c2ccncc2)c(OCc2ccc(-c3nc4ccccc4o3)cc2)nn1C
InChIInChI=1S/C24H20N4O2/c1-16-22(18-11-13-25-14-12-18)24(27-28(16)2)29-15-17-7-9-19(10-8-17)23-26-20-5-3-4-6-21(20)30-23/h3-14H,15H2,1-2H3
InChIKeyFMMGWMWAQRVFCA-UHFFFAOYSA-N
XLogP5.18
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole (CID 70813177) is 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole is Cc1c(-c2ccncc2)c(OCc2ccc(-c3nc4ccccc4o3)cc2)nn1C.
What is the InChIKey of 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole?
The InChIKey is FMMGWMWAQRVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-16-22(18-11-13-25-14-12-18)24(27-28(16)2)29-15-17-7-9-19(10-8-17)23-26-20-5-3-4-6-21(20)30-23/h3-14H,15H2,1-2H3.
What are the key properties of 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole?
2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole has a molecular weight of 396.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,5-dimethyl-4-pyridin-4-ylpyrazol-3-yl)oxymethyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70813177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).