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

C24H25N5O5 — CID 42601285

IUPACN-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1
InChIInChI=1S/C24H25N5O5/c1-16-6-3-4-9-20(16)23-14-22(24(30)25-10-11-33-2)26-28(23)15-19-13-21(27-34-19)17-7-5-8-18(12-17)29(31)32/h3-9,12,14,19H,10-11,13,15H2,1-2H3,(H,25,30)
InChIKeySRVYEVWFLDMFMA-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.34
Rot. Bonds9

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

N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide (PubChem CID 42601285) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
PubChem CID42601285
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC NameN-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1
InChIInChI=1S/C24H25N5O5/c1-16-6-3-4-9-20(16)23-14-22(24(30)25-10-11-33-2)26-28(23)15-19-13-21(27-34-19)17-7-5-8-18(12-17)29(31)32/h3-9,12,14,19H,10-11,13,15H2,1-2H3,(H,25,30)
InChIKeySRVYEVWFLDMFMA-UHFFFAOYSA-N
XLogP3.34
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
CID 25102773
N-[(2-methoxyphenyl)methyl]-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
CID 25102737
N-[(2-methoxyphenyl)methyl]-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxamide
CID 24747815
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 101494897
4-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butanal
CID 18753375
3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-5-carboxamide
CID 42601303
4-(diethylamino)-2-[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-4-oxobutanoic acid
CID 150101350
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(2,3-dimethylphenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 83283952
[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 2815773
4-(2-methylphenyl)-2-(3-nitrophenyl)-1,3-oxazin-6-one
CID 2904571
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide (CID 42601285) is N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide is COCCNC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1.
What is the InChIKey of N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is SRVYEVWFLDMFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-16-6-3-4-9-20(16)23-14-22(24(30)25-10-11-33-2)26-28(23)15-19-13-21(27-34-19)17-7-5-8-18(12-17)29(31)32/h3-9,12,14,19H,10-11,13,15H2,1-2H3,(H,25,30).
What are the key properties of N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 42601285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).