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

C14H14BrN5O3S — CID 4649019

IUPAC4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C14H14BrN5O3S/c1-7-4-5-9(20(22)23)6-10(7)16-14(24)17-13(21)12-11(15)8(2)18-19(12)3/h4-6H,1-3H3,(H2,16,17,21,24)
InChIKeyLPGWAFNIWVWEPV-UHFFFAOYSA-N
MW412.27 g/mol
LogP2.83
Rot. Bonds3

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

4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (PubChem CID 4649019) has the molecular formula C14H14BrN5O3S and a molecular weight of 412.27 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
PubChem CID4649019
Molecular FormulaC14H14BrN5O3S
Molecular Weight412.27 g/mol
Exact Mass411.00
IUPAC Name4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C14H14BrN5O3S/c1-7-4-5-9(20(22)23)6-10(7)16-14(24)17-13(21)12-11(15)8(2)18-19(12)3/h4-6H,1-3H3,(H2,16,17,21,24)
InChIKeyLPGWAFNIWVWEPV-UHFFFAOYSA-N
XLogP2.83
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 52.83
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-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (CID 4649019) is 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Br)c(C)nn1C.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The InChIKey is LPGWAFNIWVWEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O3S/c1-7-4-5-9(20(22)23)6-10(7)16-14(24)17-13(21)12-11(15)8(2)18-19(12)3/h4-6H,1-3H3,(H2,16,17,21,24).
What are the key properties of 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide has a molecular weight of 412.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is sourced from PubChem (CID 4649019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).