4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide

C19H26N4O4 — CID 27681722

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCCCOC(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O4/c1-13(2)27-11-5-10-20-19(24)17-8-6-16(7-9-17)12-22-15(4)18(23(25)26)14(3)21-22/h6-9,13H,5,10-12H2,1-4H3,(H,20,24)
InChIKeyBFBLOSGNWUHPIY-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.00
Rot. Bonds9

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide (PubChem CID 27681722) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
PubChem CID27681722
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)NCCCOC(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C19H26N4O4/c1-13(2)27-11-5-10-20-19(24)17-8-6-16(7-9-17)12-22-15(4)18(23(25)26)14(3)21-22/h6-9,13H,5,10-12H2,1-4H3,(H,20,24)
InChIKeyBFBLOSGNWUHPIY-UHFFFAOYSA-N
XLogP3.00
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
CID 46451174
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 19515868
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-(3-propan-2-yloxypropyl)propanamide
CID 19562358
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 31165035
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 49014961
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide (CID 27681722) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide is Cc1nn(Cc2ccc(C(=O)NCCCOC(C)C)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
The InChIKey is BFBLOSGNWUHPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13(2)27-11-5-10-20-19(24)17-8-6-16(7-9-17)12-22-15(4)18(23(25)26)14(3)21-22/h6-9,13H,5,10-12H2,1-4H3,(H,20,24).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide has a molecular weight of 374.44 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide is sourced from PubChem (CID 27681722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).