ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate

C20H18ClFN4O2S — CID 19343957

IUPACethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1
InChIInChI=1S/C20H18ClFN4O2S/c1-2-28-19(27)13-4-7-16(8-5-13)24-20(29)25-17-10-23-26(12-17)11-14-3-6-15(22)9-18(14)21/h3-10,12H,2,11H2,1H3,(H2,24,25,29)
InChIKeyGLKBUUNARFNEMV-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.71
Rot. Bonds6

About ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate

ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate (PubChem CID 19343957) has the molecular formula C20H18ClFN4O2S and a molecular weight of 432.91 g/mol. Its IUPAC name is ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
PubChem CID19343957
Molecular FormulaC20H18ClFN4O2S
Molecular Weight432.91 g/mol
Exact Mass432.08
IUPAC Nameethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1
InChIInChI=1S/C20H18ClFN4O2S/c1-2-28-19(27)13-4-7-16(8-5-13)24-20(29)25-17-10-23-26(12-17)11-14-3-6-15(22)9-18(14)21/h3-10,12H,2,11H2,1H3,(H2,24,25,29)
InChIKeyGLKBUUNARFNEMV-UHFFFAOYSA-N
XLogP4.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.71
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

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19343967
ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19344151
ethyl 3-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19267124
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19336125
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300753
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19343950
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474621
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401322
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbutanamide
CID 35592036
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19343147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate (CID 19343957) is ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
The InChIKey is GLKBUUNARFNEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O2S/c1-2-28-19(27)13-4-7-16(8-5-13)24-20(29)25-17-10-23-26(12-17)11-14-3-6-15(22)9-18(14)21/h3-10,12H,2,11H2,1H3,(H2,24,25,29).
What are the key properties of ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate has a molecular weight of 432.91 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 19343957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).