N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide

C17H16N4O3S — CID 55519999

IUPACN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
SMILESCc1cc(NC(=O)CCc2ccsc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H16N4O3S/c1-12-10-16(18-17(22)7-2-13-8-9-25-11-13)20(19-12)14-3-5-15(6-4-14)21(23)24/h3-6,8-11H,2,7H2,1H3,(H,18,22)
InChIKeySBZIVJZETLEDSX-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.72
Rot. Bonds6

About N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide (PubChem CID 55519999) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
PubChem CID55519999
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
SMILESCc1cc(NC(=O)CCc2ccsc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C17H16N4O3S/c1-12-10-16(18-17(22)7-2-13-8-9-25-11-13)20(19-12)14-3-5-15(6-4-14)21(23)24/h3-6,8-11H,2,7H2,1H3,(H,18,22)
InChIKeySBZIVJZETLEDSX-UHFFFAOYSA-N
XLogP3.72
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55574659
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55520511
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55579810
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 95149464
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55502869
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55520317

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide?
The IUPAC name of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide (CID 55519999) is N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide.
What is the SMILES notation for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide?
The canonical SMILES for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide is Cc1cc(NC(=O)CCc2ccsc2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide?
The InChIKey is SBZIVJZETLEDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-12-10-16(18-17(22)7-2-13-8-9-25-11-13)20(19-12)14-3-5-15(6-4-14)21(23)24/h3-6,8-11H,2,7H2,1H3,(H,18,22).
What are the key properties of N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide?
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide has a molecular weight of 356.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 55519999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).