ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate

C20H18BrFN4O2S — CID 19397174

IUPACethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)cc1
InChIInChI=1S/C20H18BrFN4O2S/c1-2-28-19(27)13-7-9-15(10-8-13)23-20(29)24-18-16(21)12-26(25-18)11-14-5-3-4-6-17(14)22/h3-10,12H,2,11H2,1H3,(H2,23,24,25,29)
InChIKeyQXXHCNRQNZUJKJ-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.82
Rot. Bonds6

About ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate

ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate (PubChem CID 19397174) has the molecular formula C20H18BrFN4O2S and a molecular weight of 477.36 g/mol. Its IUPAC name is ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
PubChem CID19397174
Molecular FormulaC20H18BrFN4O2S
Molecular Weight477.36 g/mol
Exact Mass476.03
IUPAC Nameethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)cc1
InChIInChI=1S/C20H18BrFN4O2S/c1-2-28-19(27)13-7-9-15(10-8-13)23-20(29)24-18-16(21)12-26(25-18)11-14-5-3-4-6-17(14)22/h3-10,12H,2,11H2,1H3,(H2,23,24,25,29)
InChIKeyQXXHCNRQNZUJKJ-UHFFFAOYSA-N
XLogP4.82
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.82
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-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19397175
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19397182
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 19287444
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19397421
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19287534
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate (CID 19397174) is ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)cc1.
What is the InChIKey of ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
The InChIKey is QXXHCNRQNZUJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O2S/c1-2-28-19(27)13-7-9-15(10-8-13)23-20(29)24-18-16(21)12-26(25-18)11-14-5-3-4-6-17(14)22/h3-10,12H,2,11H2,1H3,(H2,23,24,25,29).
What are the key properties of ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate?
ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate has a molecular weight of 477.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 19397174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).