N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide

C14H14BrN5O5 — CID 19329823

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
SMILESCc1nn(CCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H14BrN5O5/c1-9-13(15)8-18(17-9)4-2-3-16-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-8H,2-4H2,1H3,(H,16,21)
InChIKeyNFEYVRBAGZPYNE-UHFFFAOYSA-N
MW412.20 g/mol
LogP2.59
Rot. Bonds7

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide (PubChem CID 19329823) has the molecular formula C14H14BrN5O5 and a molecular weight of 412.20 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
PubChem CID19329823
Molecular FormulaC14H14BrN5O5
Molecular Weight412.20 g/mol
Exact Mass411.02
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
SMILESCc1nn(CCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C14H14BrN5O5/c1-9-13(15)8-18(17-9)4-2-3-16-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-8H,2-4H2,1H3,(H,16,21)
InChIKeyNFEYVRBAGZPYNE-UHFFFAOYSA-N
XLogP2.59
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide 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-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538903
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19329942
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylpyrazole-5-carboxamide
CID 19475156
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500308
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565995
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
CID 88840720

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide (CID 19329823) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide is Cc1nn(CCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide?
The InChIKey is NFEYVRBAGZPYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O5/c1-9-13(15)8-18(17-9)4-2-3-16-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h5-8H,2-4H2,1H3,(H,16,21).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide has a molecular weight of 412.20 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 19329823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).