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

C22H20ClFN4O2 — CID 19491341

IUPAC3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1Cn1nc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1C
InChIInChI=1S/C22H20ClFN4O2/c1-13-6-3-4-7-15(13)12-28-14(2)10-20(26-28)25-22(29)19-11-18(27-30-19)21-16(23)8-5-9-17(21)24/h3-10,19H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyXYDACDZUHMWRBD-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.47
Rot. Bonds5

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

3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491341) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19491341
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccccc1Cn1nc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1C
InChIInChI=1S/C22H20ClFN4O2/c1-13-6-3-4-7-15(13)12-28-14(2)10-20(26-28)25-22(29)19-11-18(27-30-19)21-16(23)8-5-9-17(21)24/h3-10,19H,11-12H2,1-2H3,(H,25,26,29)
InChIKeyXYDACDZUHMWRBD-UHFFFAOYSA-N
XLogP4.47
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.47
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-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 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) is 3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccccc1Cn1nc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is XYDACDZUHMWRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-13-6-3-4-7-15(13)12-28-14(2)10-20(26-28)25-22(29)19-11-18(27-30-19)21-16(23)8-5-9-17(21)24/h3-10,19H,11-12H2,1-2H3,(H,25,26,29).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 4.47, 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-[5-methyl-1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).