N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C14H14BrFN4O3 — CID 4867115

IUPACN-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN4O3/c1-8(7-19-9(2)5-13(18-19)20(22)23)14(21)17-12-4-3-10(15)6-11(12)16/h3-6,8H,7H2,1-2H3,(H,17,21)
InChIKeyBWRWHGBCULIOJT-UHFFFAOYSA-N
MW385.19 g/mol
LogP3.28
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 4867115) has the molecular formula C14H14BrFN4O3 and a molecular weight of 385.19 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID4867115
Molecular FormulaC14H14BrFN4O3
Molecular Weight385.19 g/mol
Exact Mass384.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H14BrFN4O3/c1-8(7-19-9(2)5-13(18-19)20(22)23)14(21)17-12-4-3-10(15)6-11(12)16/h3-6,8H,7H2,1-2H3,(H,17,21)
InChIKeyBWRWHGBCULIOJT-UHFFFAOYSA-N
XLogP3.28
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 53.28
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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Related Compounds

(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568325
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4775008
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566652
N-[3-(4-bromopyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19297612
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19568287
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539034

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 4867115) is N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is BWRWHGBCULIOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN4O3/c1-8(7-19-9(2)5-13(18-19)20(22)23)14(21)17-12-4-3-10(15)6-11(12)16/h3-6,8H,7H2,1-2H3,(H,17,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 385.19 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4867115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).