4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide

C13H12BrN5O3S — CID 3461074

IUPAC4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H12BrN5O3S/c1-2-18-7-10(14)11(17-18)12(20)16-13(23)15-8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3,(H2,15,16,20,23)
InChIKeyPEBQJQAMOBAXCQ-UHFFFAOYSA-N
MW398.24 g/mol
LogP2.70
Rot. Bonds4

About 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide (PubChem CID 3461074) has the molecular formula C13H12BrN5O3S and a molecular weight of 398.24 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
PubChem CID3461074
Molecular FormulaC13H12BrN5O3S
Molecular Weight398.24 g/mol
Exact Mass396.98
IUPAC Name4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H12BrN5O3S/c1-2-18-7-10(14)11(17-18)12(20)16-13(23)15-8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3,(H2,15,16,20,23)
InChIKeyPEBQJQAMOBAXCQ-UHFFFAOYSA-N
XLogP2.70
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 52.70
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide (CID 3461074) is 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
The InChIKey is PEBQJQAMOBAXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O3S/c1-2-18-7-10(14)11(17-18)12(20)16-13(23)15-8-3-5-9(6-4-8)19(21)22/h3-7H,2H2,1H3,(H2,15,16,20,23).
What are the key properties of 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide has a molecular weight of 398.24 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide is sourced from PubChem (CID 3461074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).