N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide

C36H44FN3O2 — CID 42660554

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2)c(C(C)(C)CC)c1
InChIInChI=1S/C36H44FN3O2/c1-7-35(3,4)27-18-21-33(30(24-27)36(5,6)8-2)42-23-13-12-22-38-34(41)32-25-31(26-16-19-28(37)20-17-26)39-40(32)29-14-10-9-11-15-29/h9-11,14-21,24-25H,7-8,12-13,22-23H2,1-6H3,(H,38,41)
InChIKeyUPGLZTGEEXTYFZ-UHFFFAOYSA-N
MW569.77 g/mol
LogP8.64
Rot. Bonds13

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide (PubChem CID 42660554) has the molecular formula C36H44FN3O2 and a molecular weight of 569.77 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
PubChem CID42660554
Molecular FormulaC36H44FN3O2
Molecular Weight569.77 g/mol
Exact Mass569.34
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2)c(C(C)(C)CC)c1
InChIInChI=1S/C36H44FN3O2/c1-7-35(3,4)27-18-21-33(30(24-27)36(5,6)8-2)42-23-13-12-22-38-34(41)32-25-31(26-16-19-28(37)20-17-26)39-40(32)29-14-10-9-11-15-29/h9-11,14-21,24-25H,7-8,12-13,22-23H2,1-6H3,(H,38,41)
InChIKeyUPGLZTGEEXTYFZ-UHFFFAOYSA-N
XLogP8.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 58.64
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-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(3-chlorophenyl)-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 42761784
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(2-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carboxamide
CID 3685469
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
3-(3,4-dimethylphenyl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 4274555
3-(4-fluorophenyl)-N-(2-methoxyethyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 4558582
1-(4-methylphenyl)-N-pentyl-3-phenylpyrazole-5-carboxamide
CID 42754567
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42755174
N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
CID 4005043
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-methyl-3-phenyl-7-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 42659793
3-(2-fluorophenyl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 4218340
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-5-carboxamide
CID 16549700

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide (CID 42660554) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide?
The InChIKey is UPGLZTGEEXTYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O2/c1-7-35(3,4)27-18-21-33(30(24-27)36(5,6)8-2)42-23-13-12-22-38-34(41)32-25-31(26-16-19-28(37)20-17-26)39-40(32)29-14-10-9-11-15-29/h9-11,14-21,24-25H,7-8,12-13,22-23H2,1-6H3,(H,38,41).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide has a molecular weight of 569.77 g/mol, XLogP of 8.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 42660554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).