methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate

C17H22N4O3S — CID 9053017

IUPACmethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H22N4O3S/c1-12-15(19-17(25)18-11-7-10-14(22)24-3)16(23)21(20(12)2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H2,18,19,25)
InChIKeyAQKCCEXSCOMNAH-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.72
Rot. Bonds6

About methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate

methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate (PubChem CID 9053017) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
PubChem CID9053017
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Namemethyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H22N4O3S/c1-12-15(19-17(25)18-11-7-10-14(22)24-3)16(23)21(20(12)2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H2,18,19,25)
InChIKeyAQKCCEXSCOMNAH-UHFFFAOYSA-N
XLogP1.72
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate (CID 9053017) is methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate is COC(=O)CCCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate?
The InChIKey is AQKCCEXSCOMNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-15(19-17(25)18-11-7-10-14(22)24-3)16(23)21(20(12)2)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H2,18,19,25).
What are the key properties of methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate?
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate has a molecular weight of 362.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate is sourced from PubChem (CID 9053017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).