methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate

C23H20N4O2S — CID 19344638

IUPACmethyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cccc3ccccc23)cn1
InChIInChI=1S/C23H20N4O2S/c1-29-22(28)20-11-5-3-8-17(20)14-27-15-18(13-24-27)25-23(30)26-21-12-6-9-16-7-2-4-10-19(16)21/h2-13,15H,14H2,1H3,(H2,25,26,30)
InChIKeyJZHLIWVQWFUJGV-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.68
Rot. Bonds5

About methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate (PubChem CID 19344638) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
PubChem CID19344638
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Namemethyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cccc3ccccc23)cn1
InChIInChI=1S/C23H20N4O2S/c1-29-22(28)20-11-5-3-8-17(20)14-27-15-18(13-24-27)25-23(30)26-21-12-6-9-16-7-2-4-10-19(16)21/h2-13,15H,14H2,1H3,(H2,25,26,30)
InChIKeyJZHLIWVQWFUJGV-UHFFFAOYSA-N
XLogP4.68
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
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
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
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344180
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19447912
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17300277
1-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343204
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate (CID 19344638) is methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cccc3ccccc23)cn1.
What is the InChIKey of methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate?
The InChIKey is JZHLIWVQWFUJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-29-22(28)20-11-5-3-8-17(20)14-27-15-18(13-24-27)25-23(30)26-21-12-6-9-16-7-2-4-10-19(16)21/h2-13,15H,14H2,1H3,(H2,25,26,30).
What are the key properties of methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate has a molecular weight of 416.51 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19344638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).