N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide

C17H16BrFN6O3 — CID 19392670

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H16BrFN6O3/c1-2-15(24-9-13(7-20-24)25(27)28)17(26)21-16-14(18)10-23(22-16)8-11-3-5-12(19)6-4-11/h3-7,9-10,15H,2,8H2,1H3,(H,21,22,26)
InChIKeyKPICRMPVKVFPHK-UHFFFAOYSA-N
MW451.26 g/mol
LogP3.53
Rot. Bonds7

About N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19392670) has the molecular formula C17H16BrFN6O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19392670
Molecular FormulaC17H16BrFN6O3
Molecular Weight451.26 g/mol
Exact Mass450.05
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C17H16BrFN6O3/c1-2-15(24-9-13(7-20-24)25(27)28)17(26)21-16-14(18)10-23(22-16)8-11-3-5-12(19)6-4-11/h3-7,9-10,15H,2,8H2,1H3,(H,21,22,26)
InChIKeyKPICRMPVKVFPHK-UHFFFAOYSA-N
XLogP3.53
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551695
1-[1-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505037
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
2-(4-chloropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19285214
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19347331
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19411339
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 35274674
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19347257
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 19347160

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19392670) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1nn(Cc2ccc(F)cc2)cc1Br)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is KPICRMPVKVFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN6O3/c1-2-15(24-9-13(7-20-24)25(27)28)17(26)21-16-14(18)10-23(22-16)8-11-3-5-12(19)6-4-11/h3-7,9-10,15H,2,8H2,1H3,(H,21,22,26).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 451.26 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19392670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).