N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C23H25F2N3O2 — CID 55858559

IUPACN-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3F)c2C)c1
InChIInChI=1S/C23H25F2N3O2/c1-4-5-11-30-19-8-6-7-17(12-19)14-26-23(29)22-15(2)27-28(16(22)3)21-10-9-18(24)13-20(21)25/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,26,29)
InChIKeyJYRDCZAJBOUTEQ-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.88
Rot. Bonds8

About N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 55858559) has the molecular formula C23H25F2N3O2 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID55858559
Molecular FormulaC23H25F2N3O2
Molecular Weight413.47 g/mol
Exact Mass413.19
IUPAC NameN-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3F)c2C)c1
InChIInChI=1S/C23H25F2N3O2/c1-4-5-11-30-19-8-6-7-17(12-19)14-26-23(29)22-15(2)27-28(16(22)3)21-10-9-18(24)13-20(21)25/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,26,29)
InChIKeyJYRDCZAJBOUTEQ-UHFFFAOYSA-N
XLogP4.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 55858559) is N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is CCCCOc1cccc(CNC(=O)c2c(C)nn(-c3ccc(F)cc3F)c2C)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is JYRDCZAJBOUTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2/c1-4-5-11-30-19-8-6-7-17(12-19)14-26-23(29)22-15(2)27-28(16(22)3)21-10-9-18(24)13-20(21)25/h6-10,12-13H,4-5,11,14H2,1-3H3,(H,26,29).
What are the key properties of N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 55858559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).