1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide

C17H16N4O3S — CID 42762114

IUPAC1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(-c2cccs2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O3S/c1-2-8-18-17(22)15-11-14(16-7-4-9-25-16)19-20(15)12-5-3-6-13(10-12)21(23)24/h3-7,9-11H,2,8H2,1H3,(H,18,22)
InChIKeyNSZJEFGRSKSMQO-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide

1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 42762114) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID42762114
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCNC(=O)c1cc(-c2cccs2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O3S/c1-2-8-18-17(22)15-11-14(16-7-4-9-25-16)19-20(15)12-5-3-6-13(10-12)21(23)24/h3-7,9-11H,2,8H2,1H3,(H,18,22)
InChIKeyNSZJEFGRSKSMQO-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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

N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3650127
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
N-butyl-3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 3911082
N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3514814
N-[2-(dimethylamino)ethyl]-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762105
1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4537760
N-butyl-1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4212404
1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7218444
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
2-[[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7201673
N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4787832
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560871

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 42762114) is 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide is CCCNC(=O)c1cc(-c2cccs2)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is NSZJEFGRSKSMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-8-18-17(22)15-11-14(16-7-4-9-25-16)19-20(15)12-5-3-6-13(10-12)21(23)24/h3-7,9-11H,2,8H2,1H3,(H,18,22).
What are the key properties of 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide?
1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 356.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 42762114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).