N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide

C21H19ClFN5O2 — CID 39022902

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C21H19ClFN5O2/c1-30-19-9-4-13(22)11-16(19)21(29)26-10-2-3-18-17(12-24)20(25)28(27-18)15-7-5-14(23)6-8-15/h4-9,11H,2-3,10,25H2,1H3,(H,26,29)
InChIKeyJRTOCFHJKOANGN-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.49
Rot. Bonds7

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide (PubChem CID 39022902) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide
PubChem CID39022902
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N
InChIInChI=1S/C21H19ClFN5O2/c1-30-19-9-4-13(22)11-16(19)21(29)26-10-2-3-18-17(12-24)20(25)28(27-18)15-7-5-14(23)6-8-15/h4-9,11H,2-3,10,25H2,1H3,(H,26,29)
InChIKeyJRTOCFHJKOANGN-UHFFFAOYSA-N
XLogP3.49
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide (CID 39022902) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide?
The InChIKey is JRTOCFHJKOANGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c1-30-19-9-4-13(22)11-16(19)21(29)26-10-2-3-18-17(12-24)20(25)28(27-18)15-7-5-14(23)6-8-15/h4-9,11H,2-3,10,25H2,1H3,(H,26,29).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide has a molecular weight of 427.87 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 39022902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).