4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide

C15H16BrN5O3S — CID 4076566

IUPAC4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16BrN5O3S/c1-4-20-7-10(16)13(19-20)14(22)18-15(25)17-12-9(3)5-8(2)6-11(12)21(23)24/h5-7H,4H2,1-3H3,(H2,17,18,22,25)
InChIKeyQHVIQHMDXQBYST-UHFFFAOYSA-N
MW426.30 g/mol
LogP3.32
Rot. Bonds4

About 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide

4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 4076566) has the molecular formula C15H16BrN5O3S and a molecular weight of 426.30 g/mol. Its IUPAC name is 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide
PubChem CID4076566
Molecular FormulaC15H16BrN5O3S
Molecular Weight426.30 g/mol
Exact Mass425.02
IUPAC Name4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C15H16BrN5O3S/c1-4-20-7-10(16)13(19-20)14(22)18-15(25)17-12-9(3)5-8(2)6-11(12)21(23)24/h5-7H,4H2,1-3H3,(H2,17,18,22,25)
InChIKeyQHVIQHMDXQBYST-UHFFFAOYSA-N
XLogP3.32
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 53.32
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-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide (CID 4076566) is 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC(=S)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is QHVIQHMDXQBYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3S/c1-4-20-7-10(16)13(19-20)14(22)18-15(25)17-12-9(3)5-8(2)6-11(12)21(23)24/h5-7H,4H2,1-3H3,(H2,17,18,22,25).
What are the key properties of 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide?
4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 426.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 4076566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).