N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide

C21H22FN3O2 — CID 55760014

IUPACN-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCOc2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-16-15-20(24-25(16)18-7-3-2-4-8-18)21(26)23-13-5-6-14-27-19-11-9-17(22)10-12-19/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,23,26)
InChIKeyPKTOHVBBKNVNIY-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.91
Rot. Bonds8

About N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide

N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide (PubChem CID 55760014) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide
PubChem CID55760014
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCCCCOc2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C21H22FN3O2/c1-16-15-20(24-25(16)18-7-3-2-4-8-18)21(26)23-13-5-6-14-27-19-11-9-17(22)10-12-19/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,23,26)
InChIKeyPKTOHVBBKNVNIY-UHFFFAOYSA-N
XLogP3.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.91
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

N-[2-(4-methoxyphenoxy)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372766
1-(4-methoxyphenyl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110373105
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 78902413
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
N-(3-cyclopentylpropyl)-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55761903
N-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373057
N-(3-acetamidopropyl)-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110630786
N-benzyl-1-(4-methoxyphenyl)-5-methylpyrazole-3-carboxamide
CID 110373063
5-methyl-N-(3-methyl-2-oxobutyl)-1-phenylpyrazole-3-carboxamide
CID 142965517
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372761
N-[4-(4-fluorophenoxy)butyl]-2-(2-methylindol-1-yl)acetamide
CID 43060850
5-methyl-N-[2-(2-methylcyclohexyl)oxyethyl]-1-phenylpyrazole-3-carboxamide
CID 55779851

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide (CID 55760014) is N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide is Cc1cc(C(=O)NCCCCOc2ccc(F)cc2)nn1-c1ccccc1.
What is the InChIKey of N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide?
The InChIKey is PKTOHVBBKNVNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-16-15-20(24-25(16)18-7-3-2-4-8-18)21(26)23-13-5-6-14-27-19-11-9-17(22)10-12-19/h2-4,7-12,15H,5-6,13-14H2,1H3,(H,23,26).
What are the key properties of N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide?
N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenoxy)butyl]-5-methyl-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 55760014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).