methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate

C19H16ClN5O2S — CID 2745677

IUPACmethyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C=NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5O2S/c1-27-18(26)16-11-22-25(15-5-3-2-4-6-15)17(16)12-21-24-19(28)23-14-9-7-13(20)8-10-14/h2-12H,1H3,(H2,23,24,28)
InChIKeyQPIZDCSLLOXNMH-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.63
Rot. Bonds5

About methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate

methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2745677) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate
PubChem CID2745677
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Namemethyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(-c2ccccc2)c1C=NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5O2S/c1-27-18(26)16-11-22-25(15-5-3-2-4-6-15)17(16)12-21-24-19(28)23-14-9-7-13(20)8-10-14/h2-12H,1H3,(H2,23,24,28)
InChIKeyQPIZDCSLLOXNMH-UHFFFAOYSA-N
XLogP3.63
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.63
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-(2,4-difluorophenyl)pyrazole-4-carboxylate
CID 2745686
methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate
CID 135781475
methyl 5-[(4-methylphenyl)iminomethyl]-1-phenylpyrazole-4-carboxylate
CID 2745673
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
5-[(4-chlorobenzoyl)amino]-N-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 2898102
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 1117179
1-[(E)-(2-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 6902916
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
N-[4-(4-chloroanilino)-4-oxobutyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55946238
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661785

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate (CID 2745677) is methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1C=NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is QPIZDCSLLOXNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-27-18(26)16-11-22-25(15-5-3-2-4-6-15)17(16)12-21-24-19(28)23-14-9-7-13(20)8-10-14/h2-12H,1H3,(H2,23,24,28).
What are the key properties of methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate?
methyl 5-[[(4-chlorophenyl)carbamothioylhydrazinylidene]methyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 413.89 g/mol, XLogP of 3.63, 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-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2745677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).