3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide

C14H9Br2N5O3S — CID 1017788

IUPAC3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc(Br)s1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C14H9Br2N5O3S/c15-10-7-20(19-12(10)21(23)24)6-8-2-1-3-9(4-8)13(22)18-14-17-5-11(16)25-14/h1-5,7H,6H2,(H,17,18,22)
InChIKeyCNNCGCGHPMTXOQ-UHFFFAOYSA-N
MW487.13 g/mol
LogP4.07
Rot. Bonds5

About 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide

3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide (PubChem CID 1017788) has the molecular formula C14H9Br2N5O3S and a molecular weight of 487.13 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide
PubChem CID1017788
Molecular FormulaC14H9Br2N5O3S
Molecular Weight487.13 g/mol
Exact Mass484.88
IUPAC Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc(Br)s1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C14H9Br2N5O3S/c15-10-7-20(19-12(10)21(23)24)6-8-2-1-3-9(4-8)13(22)18-14-17-5-11(16)25-14/h1-5,7H,6H2,(H,17,18,22)
InChIKeyCNNCGCGHPMTXOQ-UHFFFAOYSA-N
XLogP4.07
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 54.07
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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Related Compounds

3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
[3-[(4-bromo-3-nitropyrazol-1-yl)methyl]phenyl]-(3,5-dimethylpyrazol-1-yl)methanone
CID 1023042
N-(5-bromo-1,3-thiazol-2-yl)-3-hydroxybenzamide
CID 60654759
3-amino-N-(5-bromo-1,3-thiazol-2-yl)benzamide
CID 60789785
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 35324251
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212
N-(5-bromo-1,3-thiazol-2-yl)-4-(ethylamino)-3-nitrobenzamide
CID 62180552
N-(5-methyl-1,3-thiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52730864
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]thiophene-2-carbohydrazide
CID 63582401
N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 723009
N-(5-benzyl-1,3-thiazol-2-yl)-3-(pyrazol-1-ylmethyl)benzamide
CID 46971236

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide (CID 1017788) is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide is O=C(Nc1ncc(Br)s1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1.
What is the InChIKey of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide?
The InChIKey is CNNCGCGHPMTXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N5O3S/c15-10-7-20(19-12(10)21(23)24)6-8-2-1-3-9(4-8)13(22)18-14-17-5-11(16)25-14/h1-5,7H,6H2,(H,17,18,22).
What are the key properties of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide?
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide has a molecular weight of 487.13 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(5-bromo-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 1017788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).