2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide

C16H14N4O3S — CID 17409979

IUPAC2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
SMILESCc1c(C(=O)Nc2ccnn2Cc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3S/c1-11-13(5-2-6-14(11)20(22)23)16(21)18-15-7-8-17-19(15)10-12-4-3-9-24-12/h2-9H,10H2,1H3,(H,18,21)
InChIKeyALKWLZWHKQHBJH-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.46
Rot. Bonds5

About 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide

2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide (PubChem CID 17409979) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
PubChem CID17409979
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
SMILESCc1c(C(=O)Nc2ccnn2Cc2cccs2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O3S/c1-11-13(5-2-6-14(11)20(22)23)16(21)18-15-7-8-17-19(15)10-12-4-3-9-24-12/h2-9H,10H2,1H3,(H,18,21)
InChIKeyALKWLZWHKQHBJH-UHFFFAOYSA-N
XLogP3.46
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.46
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

4-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911576
4-methoxy-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911601
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
3-bromo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911637
5-methyl-2-phenyl-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]triazole-4-carboxamide
CID 17409981
N'-(2-methyl-3-nitrobenzoyl)thiophene-2-carbohydrazide
CID 4089645
2-methyl-N-[(2R)-3-methyl-1-oxo-1-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]butan-2-yl]benzamide
CID 9362332
2-amino-N-(2-methylpyrazol-3-yl)-3-nitrobenzamide
CID 112696742
4-propoxy-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 39834768
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-chloro-N-(2-methylpyrazol-3-yl)-3-nitrobenzamide
CID 112576364
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide (CID 17409979) is 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide is Cc1c(C(=O)Nc2ccnn2Cc2cccs2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide?
The InChIKey is ALKWLZWHKQHBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-11-13(5-2-6-14(11)20(22)23)16(21)18-15-7-8-17-19(15)10-12-4-3-9-24-12/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide?
2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide has a molecular weight of 342.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 17409979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).