4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide

C21H20FN5O6 — CID 12004814

IUPAC4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H20FN5O6/c1-13-21(27(31)32)14(2)25(24-13)9-3-4-20(28)23-16-10-17(26(29)30)12-19(11-16)33-18-7-5-15(22)6-8-18/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,28)
InChIKeyREONAWLRUKUCKW-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.67
Rot. Bonds9

About 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide

4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide (PubChem CID 12004814) has the molecular formula C21H20FN5O6 and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
PubChem CID12004814
Molecular FormulaC21H20FN5O6
Molecular Weight457.42 g/mol
Exact Mass457.14
IUPAC Name4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H20FN5O6/c1-13-21(27(31)32)14(2)25(24-13)9-3-4-20(28)23-16-10-17(26(29)30)12-19(11-16)33-18-7-5-15(22)6-8-18/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,28)
InChIKeyREONAWLRUKUCKW-UHFFFAOYSA-N
XLogP4.67
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-ethylphenyl)butanamide
CID 4988275
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
N-[3-(4-methylphenoxy)-5-nitrophenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565913
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19544054
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methyl-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19562212
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]furan-2-carboxamide
CID 4765802

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide?
The IUPAC name of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide (CID 12004814) is 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide.
What is the SMILES notation for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide?
The canonical SMILES for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide is Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide?
The InChIKey is REONAWLRUKUCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O6/c1-13-21(27(31)32)14(2)25(24-13)9-3-4-20(28)23-16-10-17(26(29)30)12-19(11-16)33-18-7-5-15(22)6-8-18/h5-8,10-12H,3-4,9H2,1-2H3,(H,23,28).
What are the key properties of 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide?
4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide has a molecular weight of 457.42 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide is sourced from PubChem (CID 12004814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).