2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole

C20H17N3O3 — CID 129392088

IUPAC2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole
SMILESCOc1ccc2c(c1)C[C@@H](c1nc3cc(-c4cn[nH]c4)ccc3o1)CO2
InChIInChI=1S/C20H17N3O3/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-8-12(2-4-19(17)26-20)15-9-21-22-10-15/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyWGKXEQUAXGXTJV-CQSZACIVSA-N
MW347.37 g/mol
LogP3.95
Rot. Bonds3

About 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole

2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole (PubChem CID 129392088) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole
PubChem CID129392088
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole
SMILESCOc1ccc2c(c1)C[C@@H](c1nc3cc(-c4cn[nH]c4)ccc3o1)CO2
InChIInChI=1S/C20H17N3O3/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-8-12(2-4-19(17)26-20)15-9-21-22-10-15/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)/t14-/m1/s1
InChIKeyWGKXEQUAXGXTJV-CQSZACIVSA-N
XLogP3.95
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole?
The IUPAC name of 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole (CID 129392088) is 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole is COc1ccc2c(c1)C[C@@H](c1nc3cc(-c4cn[nH]c4)ccc3o1)CO2.
What is the InChIKey of 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole?
The InChIKey is WGKXEQUAXGXTJV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-24-16-3-5-18-13(7-16)6-14(11-25-18)20-23-17-8-12(2-4-19(17)26-20)15-9-21-22-10-15/h2-5,7-10,14H,6,11H2,1H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole?
2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole has a molecular weight of 347.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 129392088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).