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

C14H15BrN4O2S — CID 3435911

IUPAC4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C14H15BrN4O2S/c1-3-19-8-11(15)12(18-19)13(20)17-14(22)16-9-4-6-10(21-2)7-5-9/h4-8H,3H2,1-2H3,(H2,16,17,20,22)
InChIKeyVMINCOUDOSDZTD-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.80
Rot. Bonds4

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

4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide (PubChem CID 3435911) has the molecular formula C14H15BrN4O2S and a molecular weight of 383.27 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide
PubChem CID3435911
Molecular FormulaC14H15BrN4O2S
Molecular Weight383.27 g/mol
Exact Mass382.01
IUPAC Name4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C14H15BrN4O2S/c1-3-19-8-11(15)12(18-19)13(20)17-14(22)16-9-4-6-10(21-2)7-5-9/h4-8H,3H2,1-2H3,(H2,16,17,20,22)
InChIKeyVMINCOUDOSDZTD-UHFFFAOYSA-N
XLogP2.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-ethyl-N-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 973635
4-bromo-1-ethyl-N-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 35324833
4-bromo-1-ethyl-N-(4-pyrazol-1-ylphenyl)pyrazole-3-carboxamide
CID 35534221
methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
CID 994072
dimethyl 5-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 19267253
4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide
CID 4076566
4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 3555189
4-bromo-1-ethyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrazole-3-carboxamide
CID 35535212
N-[(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)ethylideneamino]-4-methoxybenzenesulfonamide
CID 40655707
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-bromo-N-(2,6-dichlorophenyl)-1-ethylpyrazole-3-carboxamide
CID 19267283
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide (CID 3435911) is 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NC(=S)Nc2ccc(OC)cc2)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide?
The InChIKey is VMINCOUDOSDZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2S/c1-3-19-8-11(15)12(18-19)13(20)17-14(22)16-9-4-6-10(21-2)7-5-9/h4-8H,3H2,1-2H3,(H2,16,17,20,22).
What are the key properties of 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide has a molecular weight of 383.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(4-methoxyphenyl)carbamothioyl]pyrazole-3-carboxamide is sourced from PubChem (CID 3435911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).