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

C20H22N4O3S — CID 3650127

IUPACN-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2cccs2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3S/c1-2-3-4-5-11-21-20(25)18-14-17(19-10-7-12-28-19)22-23(18)15-8-6-9-16(13-15)24(26)27/h6-10,12-14H,2-5,11H2,1H3,(H,21,25)
InChIKeyBVIYYHYGJZLWNI-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.82
Rot. Bonds9

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

N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 3650127) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID3650127
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCCCCCCNC(=O)c1cc(-c2cccs2)nn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O3S/c1-2-3-4-5-11-21-20(25)18-14-17(19-10-7-12-28-19)22-23(18)15-8-6-9-16(13-15)24(26)27/h6-10,12-14H,2-5,11H2,1H3,(H,21,25)
InChIKeyBVIYYHYGJZLWNI-UHFFFAOYSA-N
XLogP4.82
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-nitrophenyl)-N-propyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762114
1-(3,4-dichlorophenyl)-N-hexyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4537760
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-butyl-1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4212404
3-(2-chlorophenyl)-1-(3-nitrophenyl)-N-propylpyrazole-5-carboxamide
CID 3517537
N-[2-(dimethylamino)ethyl]-1-(3-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762105
1-(3-chlorophenyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7218444
N-butyl-3-(2-fluorophenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 3372471
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 4301084
N-(3,3-diphenylpropyl)-3-(1-methylpyrrol-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 42759024
1-(3-chlorophenyl)-N,N-dipropyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761882

Frequently Asked Questions

What is the IUPAC name of N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 3650127) is N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is CCCCCCNC(=O)c1cc(-c2cccs2)nn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is BVIYYHYGJZLWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-2-3-4-5-11-21-20(25)18-14-17(19-10-7-12-28-19)22-23(18)15-8-6-9-16(13-15)24(26)27/h6-10,12-14H,2-5,11H2,1H3,(H,21,25).
What are the key properties of N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 3650127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).