3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide

C26H31N5O2 — CID 66898425

IUPAC3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NC5CCOCC5)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C26H31N5O2/c1-30-11-13-31(14-12-30)23-7-5-19(6-8-23)24-18-25(29-28-24)20-3-2-4-21(17-20)26(32)27-22-9-15-33-16-10-22/h2-8,17-18,22H,9-16H2,1H3,(H,27,32)(H,28,29)
InChIKeySDBFEOZNAMIXBY-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.40
Rot. Bonds5

About 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide

3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide (PubChem CID 66898425) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide
PubChem CID66898425
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NC5CCOCC5)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C26H31N5O2/c1-30-11-13-31(14-12-30)23-7-5-19(6-8-23)24-18-25(29-28-24)20-3-2-4-21(17-20)26(32)27-22-9-15-33-16-10-22/h2-8,17-18,22H,9-16H2,1H3,(H,27,32)(H,28,29)
InChIKeySDBFEOZNAMIXBY-UHFFFAOYSA-N
XLogP3.40
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-[4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]phenyl]piperazine
CID 175397594
2-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66889875
1-[4-[3-[3-(fluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]-4-methylpiperazine
CID 153409891
3-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)benzamide
CID 118792986
1-[4-[3-[3-(fluoromethoxy)phenyl]-1H-pyrazol-5-yl]phenyl]-4-methylpiperazine
CID 153409935
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66893760
ethane;5-(4-pyrrolidin-1-ylphenyl)-3-[3-[5-(4-pyrrolidin-1-ylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 144833651
2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol
CID 123865065
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528231
3-fluoro-N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
CID 99740991
3-methoxy-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528323

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide?
The IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide (CID 66898425) is 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide is CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NC5CCOCC5)c4)n[nH]3)cc2)CC1.
What is the InChIKey of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide?
The InChIKey is SDBFEOZNAMIXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-30-11-13-31(14-12-30)23-7-5-19(6-8-23)24-18-25(29-28-24)20-3-2-4-21(17-20)26(32)27-22-9-15-33-16-10-22/h2-8,17-18,22H,9-16H2,1H3,(H,27,32)(H,28,29).
What are the key properties of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide?
3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide has a molecular weight of 445.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 66898425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).