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

C22H19ClF2N4O2 — CID 2962190

IUPAC3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C22H19ClF2N4O2/c1-12-21(13(2)29(27-12)11-14-6-8-15(24)9-7-14)26-22(30)19-10-18(28-31-19)20-16(23)4-3-5-17(20)25/h3-9,19H,10-11H2,1-2H3,(H,26,30)
InChIKeyDRLFPDGSAXPMOZ-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.61
Rot. Bonds5

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

3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962190) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962190
Molecular FormulaC22H19ClF2N4O2
Molecular Weight444.87 g/mol
Exact Mass444.12
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C22H19ClF2N4O2/c1-12-21(13(2)29(27-12)11-14-6-8-15(24)9-7-14)26-22(30)19-10-18(28-31-19)20-16(23)4-3-5-17(20)25/h3-9,19H,10-11H2,1-2H3,(H,26,30)
InChIKeyDRLFPDGSAXPMOZ-UHFFFAOYSA-N
XLogP4.61
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962190) is 3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DRLFPDGSAXPMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c1-12-21(13(2)29(27-12)11-14-6-8-15(24)9-7-14)26-22(30)19-10-18(28-31-19)20-16(23)4-3-5-17(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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 444.87 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).