5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide

C20H17F2N5O4 — CID 56570822

IUPAC5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cc(C(N)=O)c(F)cc3F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H17F2N5O4/c1-10-18(27(30)31)11(2)26(25-10)9-12-3-5-13(6-4-12)20(29)24-17-7-14(19(23)28)15(21)8-16(17)22/h3-8H,9H2,1-2H3,(H2,23,28)(H,24,29)
InChIKeyZYOXKIPSXVRCTK-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.09
Rot. Bonds6

About 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide

5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide (PubChem CID 56570822) has the molecular formula C20H17F2N5O4 and a molecular weight of 429.38 g/mol. Its IUPAC name is 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
PubChem CID56570822
Molecular FormulaC20H17F2N5O4
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3cc(C(N)=O)c(F)cc3F)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H17F2N5O4/c1-10-18(27(30)31)11(2)26(25-10)9-12-3-5-13(6-4-12)20(29)24-17-7-14(19(23)28)15(21)8-16(17)22/h3-8H,9H2,1-2H3,(H2,23,28)(H,24,29)
InChIKeyZYOXKIPSXVRCTK-UHFFFAOYSA-N
XLogP3.09
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
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-(2-iodophenyl)benzamide
CID 29201968
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19393941
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-quinolin-8-ylbenzamide
CID 28545545
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
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-methyl-4-propoxyphenyl)benzamide
CID 60540540

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide (CID 56570822) is 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide is Cc1nn(Cc2ccc(C(=O)Nc3cc(C(N)=O)c(F)cc3F)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide?
The InChIKey is ZYOXKIPSXVRCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O4/c1-10-18(27(30)31)11(2)26(25-10)9-12-3-5-13(6-4-12)20(29)24-17-7-14(19(23)28)15(21)8-16(17)22/h3-8H,9H2,1-2H3,(H2,23,28)(H,24,29).
What are the key properties of 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide?
5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide has a molecular weight of 429.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 56570822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).