N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H19F3N4O3 — CID 19493568

IUPACN-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C22H19F3N4O3/c1-12-21(13(2)29(27-12)11-31-19-8-7-16(24)9-17(19)25)26-22(30)20-10-18(28-32-20)14-3-5-15(23)6-4-14/h3-9,20H,10-11H2,1-2H3,(H,26,30)
InChIKeyQXQTUNWRHIPHMC-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.09
Rot. Bonds6

About N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493568) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493568
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C22H19F3N4O3/c1-12-21(13(2)29(27-12)11-31-19-8-7-16(24)9-17(19)25)26-22(30)20-10-18(28-32-20)14-3-5-15(23)6-4-14/h3-9,20H,10-11H2,1-2H3,(H,26,30)
InChIKeyQXQTUNWRHIPHMC-UHFFFAOYSA-N
XLogP4.09
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493568) is N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is QXQTUNWRHIPHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-12-21(13(2)29(27-12)11-31-19-8-7-16(24)9-17(19)25)26-22(30)20-10-18(28-32-20)14-3-5-15(23)6-4-14/h3-9,20H,10-11H2,1-2H3,(H,26,30).
What are the key properties of N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).