methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate

C21H22N4O3S — CID 19344655

IUPACmethyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCCOc1ccccc1NC(=S)Nc1cnn(Cc2ccccc2C(=O)OC)c1
InChIInChI=1S/C21H22N4O3S/c1-3-28-19-11-7-6-10-18(19)24-21(29)23-16-12-22-25(14-16)13-15-8-4-5-9-17(15)20(26)27-2/h4-12,14H,3,13H2,1-2H3,(H2,23,24,29)
InChIKeyYYORILAEMKUOHT-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.93
Rot. Bonds7

About methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19344655) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19344655
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCCOc1ccccc1NC(=S)Nc1cnn(Cc2ccccc2C(=O)OC)c1
InChIInChI=1S/C21H22N4O3S/c1-3-28-19-11-7-6-10-18(19)24-21(29)23-16-12-22-25(14-16)13-15-8-4-5-9-17(15)20(26)27-2/h4-12,14H,3,13H2,1-2H3,(H2,23,24,29)
InChIKeyYYORILAEMKUOHT-UHFFFAOYSA-N
XLogP3.93
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
1-(2-ethoxyphenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445890
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-ethoxyphenyl)thiourea
CID 19343036
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19400604
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344180

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate (CID 19344655) is methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate is CCOc1ccccc1NC(=S)Nc1cnn(Cc2ccccc2C(=O)OC)c1.
What is the InChIKey of methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is YYORILAEMKUOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-28-19-11-7-6-10-18(19)24-21(29)23-16-12-22-25(14-16)13-15-8-4-5-9-17(15)20(26)27-2/h4-12,14H,3,13H2,1-2H3,(H2,23,24,29).
What are the key properties of methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 410.50 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19344655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).