N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

C13H15BrN4O3S — CID 27839344

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccc(Br)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O3S/c1-8-13(18(20)21)9(2)17(15-8)7-12(19)16(3)6-10-4-5-11(14)22-10/h4-5H,6-7H2,1-3H3
InChIKeyLJWFOLAEMKLABX-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.89
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (PubChem CID 27839344) has the molecular formula C13H15BrN4O3S and a molecular weight of 387.26 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
PubChem CID27839344
Molecular FormulaC13H15BrN4O3S
Molecular Weight387.26 g/mol
Exact Mass386.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCc1nn(CC(=O)N(C)Cc2ccc(Br)s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O3S/c1-8-13(18(20)21)9(2)17(15-8)7-12(19)16(3)6-10-4-5-11(14)22-10/h4-5H,6-7H2,1-3H3
InChIKeyLJWFOLAEMKLABX-UHFFFAOYSA-N
XLogP2.89
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide 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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 27944743
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 47082550
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 31838096
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 41436730
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 61114497
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-hydroxycyclopentyl)methyl]-N-methylacetamide
CID 109400038
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-(4-phenylcyclohexyl)acetamide
CID 55588793
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029720

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (CID 27839344) is N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is Cc1nn(CC(=O)N(C)Cc2ccc(Br)s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The InChIKey is LJWFOLAEMKLABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O3S/c1-8-13(18(20)21)9(2)17(15-8)7-12(19)16(3)6-10-4-5-11(14)22-10/h4-5H,6-7H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide has a molecular weight of 387.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 27839344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).