methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate

C19H14ClF2N5O2S — CID 2745686

IUPACmethyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF2N5O2S/c1-29-18(28)14-9-24-27(16-7-4-12(21)8-15(16)22)17(14)10-23-26-19(30)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H2,25,26,30)
InChIKeyRSLZFXYZLHFVJD-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.91
Rot. Bonds5

About methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate

methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate (PubChem CID 2745686) has the molecular formula C19H14ClF2N5O2S and a molecular weight of 449.87 g/mol. Its IUPAC name is methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
PubChem CID2745686
Molecular FormulaC19H14ClF2N5O2S
Molecular Weight449.87 g/mol
Exact Mass449.05
IUPAC Namemethyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF2N5O2S/c1-29-18(28)14-9-24-27(16-7-4-12(21)8-15(16)22)17(14)10-23-26-19(30)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H2,25,26,30)
InChIKeyRSLZFXYZLHFVJD-UHFFFAOYSA-N
XLogP3.91
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate
CID 2745677
methyl 5-amino-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
CID 75357925
methyl 2-chloro-5-[[1-(2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]benzoate
CID 38239464
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
N-(4-chlorophenyl)-5-fluoro-2-methylbenzamide
CID 34753639
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
methyl 4-[(2-fluoro-5-methylphenyl)carbamothioylamino]benzoate
CID 53364822
1-(2,4-difluorophenyl)-3-[(Z)-pyridin-4-ylmethylideneamino]thiourea
CID 27484864

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate (CID 2745686) is methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccc(F)cc2F)c1C=NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
The InChIKey is RSLZFXYZLHFVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N5O2S/c1-29-18(28)14-9-24-27(16-7-4-12(21)8-15(16)22)17(14)10-23-26-19(30)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H2,25,26,30).
What are the key properties of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate?
methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate has a molecular weight of 449.87 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2745686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).