methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate

C23H24FN5O3 — CID 123279706

IUPACmethyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N/C(=N/C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)c1
InChIInChI=1S/C23H24FN5O3/c1-23(2,3)27-22(26-20(30)15-6-5-7-16(12-15)21(31)32-4)25-19-13-18(28-29-19)14-8-10-17(24)11-9-14/h5-13H,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyZRUZCVMITOPSLT-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate

methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate (PubChem CID 123279706) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate
PubChem CID123279706
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Namemethyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N/C(=N/C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)c1
InChIInChI=1S/C23H24FN5O3/c1-23(2,3)27-22(26-20(30)15-6-5-7-16(12-15)21(31)32-4)25-19-13-18(28-29-19)14-8-10-17(24)11-9-14/h5-13H,1-4H3,(H3,25,26,27,28,29,30)
InChIKeyZRUZCVMITOPSLT-UHFFFAOYSA-N
XLogP4.00
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[5-hydroxy-3-phenyl-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyrazol-4-yl]ethyl]benzoate
CID 146569071
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide
CID 57382863
4-fluoro-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-(1-methoxy-2-methylpropan-2-yl)carbamimidoyl]benzamide
CID 57382864
(Z)-3,4-Difluoro-N-(((3-(4-(hydroxymethyl)phenyl)-1H-pyrazol-5-yl)amino)(isobutylamino)methylene)benzamide
CID 57383286
Ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 58851537
methyl 3-[[N'-tert-butyl-N-[4-(trifluoromethyl)benzoyl]carbamimidoyl]amino]-1H-pyrazole-5-carboxylate
CID 67960700
Methyl 3-[[6-amino-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-2-yl]carbamoyl]benzoate
CID 68200658
methyl 4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]benzoate
CID 68671310
(Z)-N-(((3-(4-(((tert-butyldimethylsilyl)oxy)methyl)phenyl)-1H-pyrazol-5-yl)amino)(isobutylamino)methylene)-3,4-difluorobenzamide
CID 86704070
N-[N'-tert-butyl-N-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118376274
N-[N'-tert-butyl-N-[5-(4-fluoro-3-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 118376393

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate (CID 123279706) is methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N/C(=N/C(C)(C)C)Nc2cc(-c3ccc(F)cc3)[nH]n2)c1.
What is the InChIKey of methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate?
The InChIKey is ZRUZCVMITOPSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-23(2,3)27-22(26-20(30)15-6-5-7-16(12-15)21(31)32-4)25-19-13-18(28-29-19)14-8-10-17(24)11-9-14/h5-13H,1-4H3,(H3,25,26,27,28,29,30).
What are the key properties of methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate?
methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate has a molecular weight of 437.48 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate is sourced from PubChem (CID 123279706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).