3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H19ClF2N4O3 — CID 19491363

IUPAC3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2cccc(F)c2)c(C)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C22H19ClF2N4O3/c1-12-21(13(2)29(27-12)11-31-15-6-3-5-14(24)9-15)26-22(30)19-10-18(28-32-19)20-16(23)7-4-8-17(20)25/h3-9,19H,10-11H2,1-2H3,(H,26,30)
InChIKeyDOODVGCDTODWPU-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.60
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491363) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491363
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(COc2cccc(F)c2)c(C)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C22H19ClF2N4O3/c1-12-21(13(2)29(27-12)11-31-15-6-3-5-14(24)9-15)26-22(30)19-10-18(28-32-19)20-16(23)7-4-8-17(20)25/h3-9,19H,10-11H2,1-2H3,(H,26,30)
InChIKeyDOODVGCDTODWPU-UHFFFAOYSA-N
XLogP4.60
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]cyclopropanecarboxamide
CID 39853786
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493579
3-(3-bromophenyl)-N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495766
3-(3-bromophenyl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495768
N-[3,5-dimethyl-1-[(2-phenylphenoxy)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493578
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491366
3-(2-chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158036
3-(2-chloro-6-fluorophenyl)-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491323
N-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491701
3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491341
(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093568
3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489483

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491363) is 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DOODVGCDTODWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-12-21(13(2)29(27-12)11-31-15-6-3-5-14(24)9-15)26-22(30)19-10-18(28-32-19)20-16(23)7-4-8-17(20)25/h3-9,19H,10-11H2,1-2H3,(H,26,30).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 460.87 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).