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

C22H20BrFN4O2 — CID 2962247

IUPAC3-(3-bromophenyl)-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(c2cccc(Br)c2)=NO1
InChIInChI=1S/C22H20BrFN4O2/c1-13-21(14(2)28(26-13)12-15-6-8-18(24)9-7-15)25-22(29)20-11-19(27-30-20)16-4-3-5-17(23)10-16/h3-10,20H,11-12H2,1-2H3,(H,25,29)
InChIKeyJICBZRZZXDVNNI-UHFFFAOYSA-N
MW471.33 g/mol
LogP4.58
Rot. Bonds5

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

3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 2962247) has the molecular formula C22H20BrFN4O2 and a molecular weight of 471.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID2962247
Molecular FormulaC22H20BrFN4O2
Molecular Weight471.33 g/mol
Exact Mass470.08
IUPAC Name3-(3-bromophenyl)-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(c2cccc(Br)c2)=NO1
InChIInChI=1S/C22H20BrFN4O2/c1-13-21(14(2)28(26-13)12-15-6-8-18(24)9-7-15)25-22(29)20-11-19(27-30-20)16-4-3-5-17(23)10-16/h3-10,20H,11-12H2,1-2H3,(H,25,29)
InChIKeyJICBZRZZXDVNNI-UHFFFAOYSA-N
XLogP4.58
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-bromophenyl)-N-(1-propyl-1H-pyrazol-4-yl)-4,5-dihydro-5-isoxazolecarboxamide
CID 2962251
3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 5307998
3-(3-bromophenyl)-N-(1-isopropyl-1H-pyrazol-4-yl)-4,5-dihydro-5-isoxazolecarboxamide
CID 3158076
(4S,5R)-N-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 124349978
(4S,5S)-N-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 124349979
3-(2-chloro-6-fluorophenyl)-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962190
N-{1-[(4-Fluorophenyl)methyl]pyrazol-4-YL}-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 16673216
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16677280
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45176535
3-bromo-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]benzamide
CID 3477880
N-(4-bromo-2-fluorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17026307
N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolecarboxamide
CID 19493567

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 2962247) is 3-(3-bromophenyl)-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-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-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(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is JICBZRZZXDVNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN4O2/c1-13-21(14(2)28(26-13)12-15-6-8-18(24)9-7-15)25-22(29)20-11-19(27-30-20)16-4-3-5-17(23)10-16/h3-10,20H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 471.33 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 2962247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).