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

C22H20FN5O3 — CID 55853120

IUPACmethyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1
InChIInChI=1S/C22H20FN5O3/c1-31-22(30)15-5-2-4-14(12-15)21(29)26-11-3-6-19-18(13-24)20(25)28(27-19)17-9-7-16(23)8-10-17/h2,4-5,7-10,12H,3,6,11,25H2,1H3,(H,26,29)
InChIKeyLNYMZHDRHFELNA-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.61
Rot. Bonds7

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

methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate (PubChem CID 55853120) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate
PubChem CID55853120
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Namemethyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1
InChIInChI=1S/C22H20FN5O3/c1-31-22(30)15-5-2-4-14(12-15)21(29)26-11-3-6-19-18(13-24)20(25)28(27-19)17-9-7-16(23)8-10-17/h2,4-5,7-10,12H,3,6,11,25H2,1H3,(H,26,29)
InChIKeyLNYMZHDRHFELNA-UHFFFAOYSA-N
XLogP2.61
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[[2-[1-(3-fluorophenyl)-3,4-dimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetyl]amino]benzoate
CID 16026381
N-[3-(5-amino-4-cyano-1-(4-fluorophenyl)-1h-pyrazol-3-yl)propyl]benzamide
CID 39002763
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 56459370
methyl 4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbamoyl)benzoate
CID 44051569
ethyl 3-{3-t-butyl-5-[3-(4-fluorophenyl)ureido)-1H-pyrazol-1-yl}benzoate
CID 21867343
Ethyl 4-[3-tert-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 58851537
Ethyl 3-(3-t-butyl-5-[3-(2-fluorophenyl)ureido]-1h-pyrazol-1-yl)benzoate
CID 58851754
Methyl 3-[[6-amino-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-2-yl]carbamoyl]benzoate
CID 68200658
(1-fluoro-2-methylpropan-2-yl) 3-[3-[[(3S)-5-oxopyrrolidine-3-carbonyl]amino]-1-phenylpyrazol-5-yl]benzoate
CID 117624175
methyl 3-[[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]carbamoyl]benzoate
CID 123279706
methyl 2-[[4-(8-fluoro-4-oxo-3H-quinazolin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate
CID 136443043
Ethyl 3-[3-butyl-5-[(2,3-difluorophenyl)carbamoylamino]pyrazol-1-yl]benzoate
CID 143256345

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate (CID 55853120) is methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c1.
What is the InChIKey of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate?
The InChIKey is LNYMZHDRHFELNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-31-22(30)15-5-2-4-14(12-15)21(29)26-11-3-6-19-18(13-24)20(25)28(27-19)17-9-7-16(23)8-10-17/h2,4-5,7-10,12H,3,6,11,25H2,1H3,(H,26,29).
What are the key properties of methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate?
methyl 3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]benzoate has a molecular weight of 421.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]benzoate is sourced from PubChem (CID 55853120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).