N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide

C21H21F2N3O2 — CID 56967409

IUPACN-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide
SMILESCCCCOc1ccccc1Cn1cc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C21H21F2N3O2/c1-2-3-11-28-19-10-5-4-7-15(19)13-26-14-16(12-24-26)25-21(27)20-17(22)8-6-9-18(20)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,25,27)
InChIKeyWEPIFSVSHFIBNW-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.64
Rot. Bonds8

About N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide

N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide (PubChem CID 56967409) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide
PubChem CID56967409
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC NameN-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide
SMILESCCCCOc1ccccc1Cn1cc(NC(=O)c2c(F)cccc2F)cn1
InChIInChI=1S/C21H21F2N3O2/c1-2-3-11-28-19-10-5-4-7-15(19)13-26-14-16(12-24-26)25-21(27)20-17(22)8-6-9-18(20)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,25,27)
InChIKeyWEPIFSVSHFIBNW-UHFFFAOYSA-N
XLogP4.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide (CID 56967409) is N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide is CCCCOc1ccccc1Cn1cc(NC(=O)c2c(F)cccc2F)cn1.
What is the InChIKey of N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
The InChIKey is WEPIFSVSHFIBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-2-3-11-28-19-10-5-4-7-15(19)13-26-14-16(12-24-26)25-21(27)20-17(22)8-6-9-18(20)23/h4-10,12,14H,2-3,11,13H2,1H3,(H,25,27).
What are the key properties of N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide?
N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide has a molecular weight of 385.41 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-butoxyphenyl)methyl]pyrazol-4-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 56967409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).