N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C15H16F2N4O3 — CID 757098

IUPACN-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2ccc(F)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O3/c1-9-15(21(23)24)10(2)20(19-9)7-3-4-14(22)18-13-6-5-11(16)8-12(13)17/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)
InChIKeyGXDKRUBEYUGLLW-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.11
Rot. Bonds6

About N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 757098) has the molecular formula C15H16F2N4O3 and a molecular weight of 338.31 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID757098
Molecular FormulaC15H16F2N4O3
Molecular Weight338.31 g/mol
Exact Mass338.12
IUPAC NameN-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2ccc(F)cc2F)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16F2N4O3/c1-9-15(21(23)24)10(2)20(19-9)7-3-4-14(22)18-13-6-5-11(16)8-12(13)17/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)
InChIKeyGXDKRUBEYUGLLW-UHFFFAOYSA-N
XLogP3.11
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 757098) is N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(CCCC(=O)Nc2ccc(F)cc2F)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is GXDKRUBEYUGLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O3/c1-9-15(21(23)24)10(2)20(19-9)7-3-4-14(22)18-13-6-5-11(16)8-12(13)17/h5-6,8H,3-4,7H2,1-2H3,(H,18,22).
What are the key properties of N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 338.31 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 757098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).