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

C20H18FN5O6 — CID 12004985

IUPACN-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN5O6/c1-13-9-19(26(30)31)23-24(13)8-2-3-20(27)22-15-10-16(25(28)29)12-18(11-15)32-17-6-4-14(21)5-7-17/h4-7,9-12H,2-3,8H2,1H3,(H,22,27)
InChIKeyHLBLYTOACCAWND-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.36
Rot. Bonds9

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

N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 12004985) has the molecular formula C20H18FN5O6 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID12004985
Molecular FormulaC20H18FN5O6
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC NameN-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN5O6/c1-13-9-19(26(30)31)23-24(13)8-2-3-20(27)22-15-10-16(25(28)29)12-18(11-15)32-17-6-4-14(21)5-7-17/h4-7,9-12H,2-3,8H2,1H3,(H,22,27)
InChIKeyHLBLYTOACCAWND-UHFFFAOYSA-N
XLogP4.36
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 12004985) is N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is HLBLYTOACCAWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O6/c1-13-9-19(26(30)31)23-24(13)8-2-3-20(27)22-15-10-16(25(28)29)12-18(11-15)32-17-6-4-14(21)5-7-17/h4-7,9-12H,2-3,8H2,1H3,(H,22,27).
What are the key properties of N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 443.39 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 12004985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).