5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide

C29H24F3N5O5 — CID 42601201

IUPAC5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C29H24F3N5O5/c1-18-5-2-3-8-24(18)27-15-26(28(38)33-16-19-9-11-22(12-10-19)41-29(30,31)32)34-36(27)17-23-14-25(35-42-23)20-6-4-7-21(13-20)37(39)40/h2-13,15,23H,14,16-17H2,1H3,(H,33,38)
InChIKeyLEDKLVVZSNCMOI-UHFFFAOYSA-N
MW579.54 g/mol
LogP5.79
Rot. Bonds9

About 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide

5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 42601201) has the molecular formula C29H24F3N5O5 and a molecular weight of 579.54 g/mol. Its IUPAC name is 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID42601201
Molecular FormulaC29H24F3N5O5
Molecular Weight579.54 g/mol
Exact Mass579.17
IUPAC Name5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C29H24F3N5O5/c1-18-5-2-3-8-24(18)27-15-26(28(38)33-16-19-9-11-22(12-10-19)41-29(30,31)32)34-36(27)17-23-14-25(35-42-23)20-6-4-7-21(13-20)37(39)40/h2-13,15,23H,14,16-17H2,1H3,(H,33,38)
InChIKeyLEDKLVVZSNCMOI-UHFFFAOYSA-N
XLogP5.79
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-3-nitrobenzamide
CID 2091029
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982170
N-(furan-2-ylmethyl)-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 24982200
N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxamide
CID 42600975
N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 42601200
N-[(3-bromophenyl)methyl]-1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
CID 42601312
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42601313
2,6-Difluoro-N-{2-[2-(4-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}benzamide
CID 91892675
N-hydroxy-3-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]pyrazole-5-carboxamide
CID 90682256
5-[3-(difluoromethoxy)phenyl]-1-ethyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087303
1-(3-(Aminomethyl)phenyl)-N-(3-(((cyclopropylmethyl)amino)(4-methoxyphenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665521
3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 23723325

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide (CID 42601201) is 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is LEDKLVVZSNCMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O5/c1-18-5-2-3-8-24(18)27-15-26(28(38)33-16-19-9-11-22(12-10-19)41-29(30,31)32)34-36(27)17-23-14-25(35-42-23)20-6-4-7-21(13-20)37(39)40/h2-13,15,23H,14,16-17H2,1H3,(H,33,38).
What are the key properties of 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide?
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 579.54 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 42601201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).