propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate

C17H20F2N4O3S — CID 19344744

IUPACpropan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=S)Nc2ccccc2OC(F)F)c(C(=O)OC(C)C)n1
InChIInChI=1S/C17H20F2N4O3S/c1-4-23-9-12(14(22-23)15(24)25-10(2)3)21-17(27)20-11-7-5-6-8-13(11)26-16(18)19/h5-10,16H,4H2,1-3H3,(H2,20,21,27)
InChIKeyVNQDDUHHVSPJQL-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.88
Rot. Bonds7

About propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate

propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19344744) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
PubChem CID19344744
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC Namepropan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=S)Nc2ccccc2OC(F)F)c(C(=O)OC(C)C)n1
InChIInChI=1S/C17H20F2N4O3S/c1-4-23-9-12(14(22-23)15(24)25-10(2)3)21-17(27)20-11-7-5-6-8-13(11)26-16(18)19/h5-10,16H,4H2,1-3H3,(H2,20,21,27)
InChIKeyVNQDDUHHVSPJQL-UHFFFAOYSA-N
XLogP3.88
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate (CID 19344744) is propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=S)Nc2ccccc2OC(F)F)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is VNQDDUHHVSPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-4-23-9-12(14(22-23)15(24)25-10(2)3)21-17(27)20-11-7-5-6-8-13(11)26-16(18)19/h5-10,16H,4H2,1-3H3,(H2,20,21,27).
What are the key properties of propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate?
propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(difluoromethoxy)phenyl]carbamothioylamino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19344744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).