5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide

C11H11BrN4O4S — CID 19465140

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
SMILESO=C(NCCS)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C11H11BrN4O4S/c12-8-6-15(14-10(8)16(18)19)5-7-1-2-9(20-7)11(17)13-3-4-21/h1-2,6,21H,3-5H2,(H,13,17)
InChIKeyJPTCXFFVYJWXDC-UHFFFAOYSA-N
MW375.20 g/mol
LogP1.85
Rot. Bonds6

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide (PubChem CID 19465140) has the molecular formula C11H11BrN4O4S and a molecular weight of 375.20 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
PubChem CID19465140
Molecular FormulaC11H11BrN4O4S
Molecular Weight375.20 g/mol
Exact Mass373.97
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide
SMILESO=C(NCCS)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
InChIInChI=1S/C11H11BrN4O4S/c12-8-6-15(14-10(8)16(18)19)5-7-1-2-9(20-7)11(17)13-3-4-21/h1-2,6,21H,3-5H2,(H,13,17)
InChIKeyJPTCXFFVYJWXDC-UHFFFAOYSA-N
XLogP1.85
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]acetate
CID 19465211
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2,3,5,6-tetrafluorophenyl)furan-2-carboxamide
CID 19463436
N-(2-adamantyl)-5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19465130
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19463467
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(4-butan-2-ylphenyl)propyl]furan-2-carboxamide
CID 19465138
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465237
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465224
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
CID 19463438
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19465319
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 19465114
1-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2956755
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19465212

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide (CID 19465140) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide is O=C(NCCS)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
The InChIKey is JPTCXFFVYJWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O4S/c12-8-6-15(14-10(8)16(18)19)5-7-1-2-9(20-7)11(17)13-3-4-21/h1-2,6,21H,3-5H2,(H,13,17).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide has a molecular weight of 375.20 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(2-sulfanylethyl)furan-2-carboxamide is sourced from PubChem (CID 19465140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).