4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide

C14H14BrN5O3S — CID 1227775

IUPAC4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)n1
InChIInChI=1S/C14H14BrN5O3S/c1-3-19-7-10(15)12(18-19)13(21)17-14(24)16-11-6-9(20(22)23)5-4-8(11)2/h4-7H,3H2,1-2H3,(H2,16,17,21,24)
InChIKeyLGWRKINMRCFORY-UHFFFAOYSA-N
MW412.27 g/mol
LogP3.01
Rot. Bonds4

About 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide (PubChem CID 1227775) has the molecular formula C14H14BrN5O3S and a molecular weight of 412.27 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
PubChem CID1227775
Molecular FormulaC14H14BrN5O3S
Molecular Weight412.27 g/mol
Exact Mass411.00
IUPAC Name4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)n1
InChIInChI=1S/C14H14BrN5O3S/c1-3-19-7-10(15)12(18-19)13(21)17-14(24)16-11-6-9(20(22)23)5-4-8(11)2/h4-7H,3H2,1-2H3,(H2,16,17,21,24)
InChIKeyLGWRKINMRCFORY-UHFFFAOYSA-N
XLogP3.01
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.01
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'}

Analyze 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide (CID 1227775) is 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
The InChIKey is LGWRKINMRCFORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O3S/c1-3-19-7-10(15)12(18-19)13(21)17-14(24)16-11-6-9(20(22)23)5-4-8(11)2/h4-7H,3H2,1-2H3,(H2,16,17,21,24).
What are the key properties of 4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide has a molecular weight of 412.27 g/mol, XLogP of 3.01, 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-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide is sourced from PubChem (CID 1227775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).