5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C17H21ClFN3O2 — CID 51314224

IUPAC5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCCOCCCNC(=O)c1c(C)nn(Cc2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H21ClFN3O2/c1-3-24-10-4-9-20-17(23)15-12(2)21-22(16(15)18)11-13-5-7-14(19)8-6-13/h5-8H,3-4,9-11H2,1-2H3,(H,20,23)
InChIKeyZTWKIMBYDVWVTO-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.19
Rot. Bonds8

About 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 51314224) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID51314224
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC Name5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCCOCCCNC(=O)c1c(C)nn(Cc2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H21ClFN3O2/c1-3-24-10-4-9-20-17(23)15-12(2)21-22(16(15)18)11-13-5-7-14(19)8-6-13/h5-8H,3-4,9-11H2,1-2H3,(H,20,23)
InChIKeyZTWKIMBYDVWVTO-UHFFFAOYSA-N
XLogP3.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
5-chloro-1-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-3-methylpyrazole-4-carboxamide
CID 29353447
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-[methyl(methylsulfonyl)amino]propyl]pyrazole-4-carboxamide
CID 46434324
N-[2-(azepan-1-yl)ethyl]-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55613537
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
5-chloro-N-[2-[di(propan-2-yl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 34819092
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[3-(2-oxoazepan-1-yl)propyl]pyrazole-4-carboxamide
CID 46529267
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55494360

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 51314224) is 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is CCOCCCNC(=O)c1c(C)nn(Cc2ccc(F)cc2)c1Cl.
What is the InChIKey of 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is ZTWKIMBYDVWVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c1-3-24-10-4-9-20-17(23)15-12(2)21-22(16(15)18)11-13-5-7-14(19)8-6-13/h5-8H,3-4,9-11H2,1-2H3,(H,20,23).
What are the key properties of 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 353.83 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 51314224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).