N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C16H19N5O3S — CID 3419766

IUPACN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCc1c(C)sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c1C#N
InChIInChI=1S/C16H19N5O3S/c1-4-12-11(3)25-16(13(12)9-17)18-15(22)6-5-7-20-10(2)8-14(19-20)21(23)24/h8H,4-7H2,1-3H3,(H,18,22)
InChIKeyYSNKCEWJBNXTPA-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.32
Rot. Bonds7

About N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 3419766) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID3419766
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCc1c(C)sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c1C#N
InChIInChI=1S/C16H19N5O3S/c1-4-12-11(3)25-16(13(12)9-17)18-15(22)6-5-7-20-10(2)8-14(19-20)21(23)24/h8H,4-7H2,1-3H3,(H,18,22)
InChIKeyYSNKCEWJBNXTPA-UHFFFAOYSA-N
XLogP3.32
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.32
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'}

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541940
4-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 12004778
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-phenylacetamide
CID 3610658
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 2238745
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 2980490
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55542519
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-3,3-diphenylpropanamide
CID 4244032
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 43981408
4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)butanamide
CID 2978490

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 3419766) is N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCc1c(C)sc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c1C#N.
What is the InChIKey of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is YSNKCEWJBNXTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-4-12-11(3)25-16(13(12)9-17)18-15(22)6-5-7-20-10(2)8-14(19-20)21(23)24/h8H,4-7H2,1-3H3,(H,18,22).
What are the key properties of N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 361.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 3419766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).