N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C21H19F2N5O6 — CID 17382128

IUPACN-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3F)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H19F2N5O6/c1-12-21(28(32)33)13(2)26(25-12)7-3-4-20(29)24-15-9-16(27(30)31)11-17(10-15)34-19-6-5-14(22)8-18(19)23/h5-6,8-11H,3-4,7H2,1-2H3,(H,24,29)
InChIKeySSKSUVSDLMLMAG-UHFFFAOYSA-N
MW475.41 g/mol
LogP4.81
Rot. Bonds9

About N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 17382128) has the molecular formula C21H19F2N5O6 and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID17382128
Molecular FormulaC21H19F2N5O6
Molecular Weight475.41 g/mol
Exact Mass475.13
IUPAC NameN-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3F)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H19F2N5O6/c1-12-21(28(32)33)13(2)26(25-12)7-3-4-20(29)24-15-9-16(27(30)31)11-17(10-15)34-19-6-5-14(22)8-18(19)23/h5-6,8-11H,3-4,7H2,1-2H3,(H,24,29)
InChIKeySSKSUVSDLMLMAG-UHFFFAOYSA-N
XLogP4.81
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 54.81
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-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 17382128) is N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(CCCC(=O)Nc2cc(Oc3ccc(F)cc3F)cc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is SSKSUVSDLMLMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O6/c1-12-21(28(32)33)13(2)26(25-12)7-3-4-20(29)24-15-9-16(27(30)31)11-17(10-15)34-19-6-5-14(22)8-18(19)23/h5-6,8-11H,3-4,7H2,1-2H3,(H,24,29).
What are the key properties of N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 475.41 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 17382128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).