1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide

C23H25N5O5 — CID 19396344

IUPAC1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)c2cccc(COc3ccc(C)cc3[N+](=O)[O-])c2)cnn1C
InChIInChI=1S/C23H25N5O5/c1-4-10-24-23(30)21-18(13-25-27(21)3)26-22(29)17-7-5-6-16(12-17)14-33-20-9-8-15(2)11-19(20)28(31)32/h5-9,11-13H,4,10,14H2,1-3H3,(H,24,30)(H,26,29)
InChIKeyLYIZMCXWUABFGD-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.61
Rot. Bonds9

About 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide

1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide (PubChem CID 19396344) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
PubChem CID19396344
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1c(NC(=O)c2cccc(COc3ccc(C)cc3[N+](=O)[O-])c2)cnn1C
InChIInChI=1S/C23H25N5O5/c1-4-10-24-23(30)21-18(13-25-27(21)3)26-22(29)17-7-5-6-16(12-17)14-33-20-9-8-15(2)11-19(20)28(31)32/h5-9,11-13H,4,10,14H2,1-3H3,(H,24,30)(H,26,29)
InChIKeyLYIZMCXWUABFGD-UHFFFAOYSA-N
XLogP3.61
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-ethyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398503
1-methyl-N-propyl-4-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19396361
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19410495
4-[[3-[(2,4-dimethylphenoxy)methyl]benzoyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19339733
4-[[4-[(2,4-dichlorophenoxy)methyl]benzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396247
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408820
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602
4-[(2,5-dimethylbenzoyl)amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396369
1-ethyl-4-[[3-[(3-methyl-4-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398428
4-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]-1-methyl-N-propylpyrazole-5-carboxamide
CID 19396289
1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396173
N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 19398087

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide (CID 19396344) is 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide is CCCNC(=O)c1c(NC(=O)c2cccc(COc3ccc(C)cc3[N+](=O)[O-])c2)cnn1C.
What is the InChIKey of 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
The InChIKey is LYIZMCXWUABFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-4-10-24-23(30)21-18(13-25-27(21)3)26-22(29)17-7-5-6-16(12-17)14-33-20-9-8-15(2)11-19(20)28(31)32/h5-9,11-13H,4,10,14H2,1-3H3,(H,24,30)(H,26,29).
What are the key properties of 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide?
1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide is sourced from PubChem (CID 19396344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).