2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide

C20H19FN4O4 — CID 34607878

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
SMILESCc1nn(CC(=O)Nc2cccc(OCc3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19FN4O4/c1-13-20(25(27)28)14(2)24(23-13)11-19(26)22-17-4-3-5-18(10-17)29-12-15-6-8-16(21)9-7-15/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyRSVDAKCNHKRAMB-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.76
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide (PubChem CID 34607878) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
PubChem CID34607878
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
SMILESCc1nn(CC(=O)Nc2cccc(OCc3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C20H19FN4O4/c1-13-20(25(27)28)14(2)24(23-13)11-19(26)22-17-4-3-5-18(10-17)29-12-15-6-8-16(21)9-7-15/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyRSVDAKCNHKRAMB-UHFFFAOYSA-N
XLogP3.76
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.76
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

N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 51119178
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
N-(3-cyanophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2094847
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 42009753
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 86924926
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41364963
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide
CID 56531892
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78869967

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide (CID 34607878) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide is Cc1nn(CC(=O)Nc2cccc(OCc3ccc(F)cc3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide?
The InChIKey is RSVDAKCNHKRAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-13-20(25(27)28)14(2)24(23-13)11-19(26)22-17-4-3-5-18(10-17)29-12-15-6-8-16(21)9-7-15/h3-10H,11-12H2,1-2H3,(H,22,26).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide has a molecular weight of 398.39 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 34607878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).