N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide

C22H22FN5O4 — CID 56566568

IUPACN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)C(C(N)=O)c3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H22FN5O4/c1-13-19(28(31)32)14(2)27(25-13)12-15-7-9-16(10-8-15)22(30)26(3)20(21(24)29)17-5-4-6-18(23)11-17/h4-11,20H,12H2,1-3H3,(H2,24,29)
InChIKeyMHPHMCJSDMOJMK-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.89
Rot. Bonds7

About N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide

N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide (PubChem CID 56566568) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
PubChem CID56566568
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
SMILESCc1nn(Cc2ccc(C(=O)N(C)C(C(N)=O)c3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H22FN5O4/c1-13-19(28(31)32)14(2)27(25-13)12-15-7-9-16(10-8-15)22(30)26(3)20(21(24)29)17-5-4-6-18(23)11-17/h4-11,20H,12H2,1-3H3,(H2,24,29)
InChIKeyMHPHMCJSDMOJMK-UHFFFAOYSA-N
XLogP2.89
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 17414742
N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
CID 134016192
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 55958656
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 55659755
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
CID 56570822
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
The IUPAC name of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide (CID 56566568) is N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
The canonical SMILES for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide is Cc1nn(Cc2ccc(C(=O)N(C)C(C(N)=O)c3cccc(F)c3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
The InChIKey is MHPHMCJSDMOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-13-19(28(31)32)14(2)27(25-13)12-15-7-9-16(10-8-15)22(30)26(3)20(21(24)29)17-5-4-6-18(23)11-17/h4-11,20H,12H2,1-3H3,(H2,24,29).
What are the key properties of N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide?
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide has a molecular weight of 439.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 56566568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).