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

C23H23ClFN5O3 — CID 39002797

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Cl)cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1OC
InChIInChI=1S/C23H23ClFN5O3/c1-3-33-21-18(24)11-14(12-20(21)32-2)23(31)28-10-4-5-19-17(13-26)22(27)30(29-19)16-8-6-15(25)7-9-16/h6-9,11-12H,3-5,10,27H2,1-2H3,(H,28,31)
InChIKeyAIDGKHPRVBKUKA-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.89
Rot. Bonds9

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

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide (PubChem CID 39002797) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide
PubChem CID39002797
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide
SMILESCCOc1c(Cl)cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1OC
InChIInChI=1S/C23H23ClFN5O3/c1-3-33-21-18(24)11-14(12-20(21)32-2)23(31)28-10-4-5-19-17(13-26)22(27)30(29-19)16-8-6-15(25)7-9-16/h6-9,11-12H,3-5,10,27H2,1-2H3,(H,28,31)
InChIKeyAIDGKHPRVBKUKA-UHFFFAOYSA-N
XLogP3.89
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.89
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

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-chloro-2-methoxybenzamide
CID 39022902
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide
CID 55653382
N-[3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylamino]-3-oxopropyl]-4-tert-butylbenzamide
CID 39022911
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 55653320
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-methyl-5-sulfamoylbenzamide
CID 38307243
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55653317
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 39003043
N-[4-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 39003115
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-1-methylindole-2-carboxamide
CID 55910719
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 38307287
3-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propylcarbamoylamino]propanoic acid
CID 122019327

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide (CID 39002797) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide is CCOc1c(Cl)cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1OC.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide?
The InChIKey is AIDGKHPRVBKUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-3-33-21-18(24)11-14(12-20(21)32-2)23(31)28-10-4-5-19-17(13-26)22(27)30(29-19)16-8-6-15(25)7-9-16/h6-9,11-12H,3-5,10,27H2,1-2H3,(H,28,31).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-chloro-4-ethoxy-5-methoxybenzamide has a molecular weight of 471.92 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-chloro-4-ethoxy-5-methoxybenzamide is sourced from PubChem (CID 39002797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).