N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide

C22H22FN5O4 — CID 134016192

IUPACN-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H22FN5O4/c1-14-21(28(31)32)15(2)27(25-14)13-16-3-5-17(6-4-16)22(30)26(12-11-20(24)29)19-9-7-18(23)8-10-19/h3-10H,11-13H2,1-2H3,(H2,24,29)
InChIKeySEBVKTQKBFJXEK-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.12
Rot. Bonds8

About N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide

N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide (PubChem CID 134016192) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
PubChem CID134016192
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nn(Cc2ccc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C22H22FN5O4/c1-14-21(28(31)32)15(2)27(25-14)13-16-3-5-17(6-4-16)22(30)26(12-11-20(24)29)19-9-7-18(23)8-10-19/h3-10H,11-13H2,1-2H3,(H2,24,29)
InChIKeySEBVKTQKBFJXEK-UHFFFAOYSA-N
XLogP3.12
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.12
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]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 17414742
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 56566568
N-(2-cyanoethyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-fluorophenyl)acetamide
CID 18195254
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
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
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-prop-2-ynylbenzamide
CID 27741139
[2-(diethylamino)-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063897
benzyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063855
(4-nitrophenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063853

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide (CID 134016192) is N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide is Cc1nn(Cc2ccc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is SEBVKTQKBFJXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-14-21(28(31)32)15(2)27(25-14)13-16-3-5-17(6-4-16)22(30)26(12-11-20(24)29)19-9-7-18(23)8-10-19/h3-10H,11-13H2,1-2H3,(H2,24,29).
What are the key properties of N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide?
N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 439.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 134016192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).