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

C18H14BrFN4O3 — CID 19347160

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14BrFN4O3/c1-11-14(3-2-4-16(11)24(26)27)18(25)21-17-15(19)10-23(22-17)9-12-5-7-13(20)8-6-12/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyMNCOXWHWPLQFHO-UHFFFAOYSA-N
MW433.24 g/mol
LogP4.30
Rot. Bonds5

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide (PubChem CID 19347160) has the molecular formula C18H14BrFN4O3 and a molecular weight of 433.24 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
PubChem CID19347160
Molecular FormulaC18H14BrFN4O3
Molecular Weight433.24 g/mol
Exact Mass432.02
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14BrFN4O3/c1-11-14(3-2-4-16(11)24(26)27)18(25)21-17-15(19)10-23(22-17)9-12-5-7-13(20)8-6-12/h2-8,10H,9H2,1H3,(H,21,22,25)
InChIKeyMNCOXWHWPLQFHO-UHFFFAOYSA-N
XLogP4.30
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 54.30
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

2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19284379
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19392669
3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498244
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
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]-1-methylpyrazole-4-carboxamide
CID 19347187
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474417

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide (CID 19347160) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Br)cccc1[N+](=O)[O-].
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
The InChIKey is MNCOXWHWPLQFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O3/c1-11-14(3-2-4-16(11)24(26)27)18(25)21-17-15(19)10-23(22-17)9-12-5-7-13(20)8-6-12/h2-8,10H,9H2,1H3,(H,21,22,25).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide has a molecular weight of 433.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 19347160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).