1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

C21H16N4O3S — CID 9040614

IUPAC1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H16N4O3S/c26-21(22-16-8-4-9-17(12-16)25(27)28)18-14-24(13-15-6-2-1-3-7-15)23-20(18)19-10-5-11-29-19/h1-12,14H,13H2,(H,22,26)
InChIKeyHMZNKAKWKCSCTJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.82
Rot. Bonds6

About 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide

1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 9040614) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID9040614
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C21H16N4O3S/c26-21(22-16-8-4-9-17(12-16)25(27)28)18-14-24(13-15-6-2-1-3-7-15)23-20(18)19-10-5-11-29-19/h1-12,14H,13H2,(H,22,26)
InChIKeyHMZNKAKWKCSCTJ-UHFFFAOYSA-N
XLogP4.82
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.82
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-(3-acetamido-4-methylphenyl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55784789
N-(3-anilinopropyl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56586324
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 60557678
1-benzyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 9360117
1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 26956282
N'-(1-benzyl-3-thiophen-2-ylpyrazole-4-carbonyl)pyridine-2-carbohydrazide
CID 9033256
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24627856
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877
1-benzyl-N'-(2-methylfuran-3-carbonyl)-3-thiophen-2-ylpyrazole-4-carbohydrazide
CID 9326455
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
N-(3-nitrophenyl)-4-thiophen-2-ylbenzamide
CID 4730837

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 9040614) is 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is HMZNKAKWKCSCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c26-21(22-16-8-4-9-17(12-16)25(27)28)18-14-24(13-15-6-2-1-3-7-15)23-20(18)19-10-5-11-29-19/h1-12,14H,13H2,(H,22,26).
What are the key properties of 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide?
1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 9040614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).