methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate

C22H19FN6O5 — CID 38307499

IUPACmethyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H19FN6O5/c1-34-22(31)14-9-13(10-17(11-14)29(32)33)21(30)26-8-2-3-19-18(12-24)20(25)28(27-19)16-6-4-15(23)5-7-16/h4-7,9-11H,2-3,8,25H2,1H3,(H,26,30)
InChIKeyMUWREWPSOFIMIZ-UHFFFAOYSA-N
MW466.43 g/mol
LogP2.52
Rot. Bonds8

About methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate

methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate (PubChem CID 38307499) has the molecular formula C22H19FN6O5 and a molecular weight of 466.43 g/mol. Its IUPAC name is methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate
PubChem CID38307499
Molecular FormulaC22H19FN6O5
Molecular Weight466.43 g/mol
Exact Mass466.14
IUPAC Namemethyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H19FN6O5/c1-34-22(31)14-9-13(10-17(11-14)29(32)33)21(30)26-8-2-3-19-18(12-24)20(25)28(27-19)16-6-4-15(23)5-7-16/h4-7,9-11H,2-3,8,25H2,1H3,(H,26,30)
InChIKeyMUWREWPSOFIMIZ-UHFFFAOYSA-N
XLogP2.52
TPSA166.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-[3-[1-(3-fluorophenyl)-3,4,7-trimethyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanoylamino]benzoate
CID 20961573
3-O-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 24569626
Methyl 4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate
CID 32463704
Ethyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate
CID 32464227
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(methoxymethyl)benzamide
CID 32464253
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methoxy-5-nitrobenzamide
CID 32464525
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(methoxymethyl)benzamide
CID 38307386
Methyl 3-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]-5-nitrobenzoate
CID 55673490
Methyl 3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]benzoate
CID 55758362
Methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate
CID 55853120
Methyl 3-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-5-nitrobenzoate
CID 55892406
Methyl 3-[[4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 56098479

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate (CID 38307499) is methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate?
The InChIKey is MUWREWPSOFIMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O5/c1-34-22(31)14-9-13(10-17(11-14)29(32)33)21(30)26-8-2-3-19-18(12-24)20(25)28(27-19)16-6-4-15(23)5-7-16/h4-7,9-11H,2-3,8,25H2,1H3,(H,26,30).
What are the key properties of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate?
methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate has a molecular weight of 466.43 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 38307499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).