2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

C14H11N5O3S — CID 4867003

IUPAC2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1ccccc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H11N5O3S/c20-13(17-14-15-5-6-23-14)12-4-2-1-3-10(12)8-18-9-11(7-16-18)19(21)22/h1-7,9H,8H2,(H,15,17,20)
InChIKeyFPAVKRMDROTKNM-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.55
Rot. Bonds5

About 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 4867003) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID4867003
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1ccccc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H11N5O3S/c20-13(17-14-15-5-6-23-14)12-4-2-1-3-10(12)8-18-9-11(7-16-18)19(21)22/h1-7,9H,8H2,(H,15,17,20)
InChIKeyFPAVKRMDROTKNM-UHFFFAOYSA-N
XLogP2.55
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide (CID 4867003) is 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1ccccc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is FPAVKRMDROTKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c20-13(17-14-15-5-6-23-14)12-4-2-1-3-10(12)8-18-9-11(7-16-18)19(21)22/h1-7,9H,8H2,(H,15,17,20).
What are the key properties of 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 329.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitropyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 4867003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).