2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide

C16H13BrF3N5O5 — CID 19519819

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrF3N5O5/c1-7-10(24(27)28)4-9(5-11(7)25(29)30)21-12(26)6-23-14(8-2-3-8)13(17)15(22-23)16(18,19)20/h4-5,8H,2-3,6H2,1H3,(H,21,26)
InChIKeyJZAAZOWBTUNUFR-UHFFFAOYSA-N
MW492.21 g/mol
LogP4.31
Rot. Bonds6

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide (PubChem CID 19519819) has the molecular formula C16H13BrF3N5O5 and a molecular weight of 492.21 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
PubChem CID19519819
Molecular FormulaC16H13BrF3N5O5
Molecular Weight492.21 g/mol
Exact Mass491.01
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13BrF3N5O5/c1-7-10(24(27)28)4-9(5-11(7)25(29)30)21-12(26)6-23-14(8-2-3-8)13(17)15(22-23)16(18,19)20/h4-5,8H,2-3,6H2,1H3,(H,21,26)
InChIKeyJZAAZOWBTUNUFR-UHFFFAOYSA-N
XLogP4.31
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.21
LogP ≤ 54.31
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'}

Analyze 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19519869
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19519700
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19527066
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030
N-(4-methyl-3,5-dinitrophenyl)-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530615
ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate
CID 19519721
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19519640
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19519711
N-(4-methyl-3,5-dinitrophenyl)-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522574
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19519780
ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19519851
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-bromoquinolin-8-yl)acetamide
CID 19519644

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide (CID 19519819) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide is Cc1c([N+](=O)[O-])cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
The InChIKey is JZAAZOWBTUNUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N5O5/c1-7-10(24(27)28)4-9(5-11(7)25(29)30)21-12(26)6-23-14(8-2-3-8)13(17)15(22-23)16(18,19)20/h4-5,8H,2-3,6H2,1H3,(H,21,26).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide has a molecular weight of 492.21 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide is sourced from PubChem (CID 19519819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).