2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide

C17H18N4O3S2 — CID 31838096

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)N(Cc2cccs2)Cc2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3S2/c1-12-17(21(23)24)13(2)20(18-12)11-16(22)19(9-14-5-3-7-25-14)10-15-6-4-8-26-15/h3-8H,9-11H2,1-2H3
InChIKeyMNJXRUFUGDXRRB-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.76
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide (PubChem CID 31838096) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
PubChem CID31838096
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)N(Cc2cccs2)Cc2cccs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3S2/c1-12-17(21(23)24)13(2)20(18-12)11-16(22)19(9-14-5-3-7-25-14)10-15-6-4-8-26-15/h3-8H,9-11H2,1-2H3
InChIKeyMNJXRUFUGDXRRB-UHFFFAOYSA-N
XLogP3.76
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
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'}

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 27839344
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655946
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115902165
1-ethyl-3-methyl-4-nitro-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
CID 66012775
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869533
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 55427279
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 34000551
2-[4-[2-[bis(thiophen-2-ylmethyl)amino]-2-oxoethyl]piperazin-1-yl]-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 168975865
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-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-(4-phenylcyclohexyl)acetamide
CID 55588793
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[furan-2-yl(phenyl)methyl]acetamide
CID 51202421

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide (CID 31838096) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide is Cc1nn(CC(=O)N(Cc2cccs2)Cc2cccs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide?
The InChIKey is MNJXRUFUGDXRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-12-17(21(23)24)13(2)20(18-12)11-16(22)19(9-14-5-3-7-25-14)10-15-6-4-8-26-15/h3-8H,9-11H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide has a molecular weight of 390.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N,N-bis(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 31838096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).