6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H22FN3O3 — CID 59281253

IUPAC6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CC2CCCO2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H22FN3O3/c1-14-22(16-6-9-20-19(11-16)25-21(28)13-30-20)23(15-4-7-17(24)8-5-15)27(26-14)12-18-3-2-10-29-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,25,28)
InChIKeyIVQGNNSSCXDJHR-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.17
Rot. Bonds4

About 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 59281253) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID59281253
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1nn(CC2CCCO2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H22FN3O3/c1-14-22(16-6-9-20-19(11-16)25-21(28)13-30-20)23(15-4-7-17(24)8-5-15)27(26-14)12-18-3-2-10-29-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,25,28)
InChIKeyIVQGNNSSCXDJHR-UHFFFAOYSA-N
XLogP4.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 59281253) is 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1nn(CC2CCCO2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IVQGNNSSCXDJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-14-22(16-6-9-20-19(11-16)25-21(28)13-30-20)23(15-4-7-17(24)8-5-15)27(26-14)12-18-3-2-10-29-18/h4-9,11,18H,2-3,10,12-13H2,1H3,(H,25,28).
What are the key properties of 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 407.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59281253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).