3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

C25H31N5O — CID 56517585

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)NCc3ccccc3N3CCN(C)CC3)c2)n1
InChIInChI=1S/C25H31N5O/c1-19-15-20(2)30(27-19)18-21-7-6-9-22(16-21)25(31)26-17-23-8-4-5-10-24(23)29-13-11-28(3)12-14-29/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,26,31)
InChIKeyMLGJJTHNYIBABP-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.23
Rot. Bonds6

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (PubChem CID 56517585) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
PubChem CID56517585
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)NCc3ccccc3N3CCN(C)CC3)c2)n1
InChIInChI=1S/C25H31N5O/c1-19-15-20(2)30(27-19)18-21-7-6-9-22(16-21)25(31)26-17-23-8-4-5-10-24(23)29-13-11-28(3)12-14-29/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,26,31)
InChIKeyMLGJJTHNYIBABP-UHFFFAOYSA-N
XLogP3.23
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 56523307
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292552
5-[[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226807
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331403
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 51128124
3-[(2-methylcyclopropanecarbonyl)amino]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56517981
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(piperidin-3-ylmethyl)benzamide
CID 119461459
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[(2S)-oxan-2-yl]methyl]benzamide
CID 95595180
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylsulfanylbenzamide
CID 56518359
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
2-(3,5-dimethylpyrazol-1-yl)-N-[(2-piperidin-1-ylphenyl)methyl]benzamide
CID 171676342

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide (CID 56517585) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is Cc1cc(C)n(Cc2cccc(C(=O)NCc3ccccc3N3CCN(C)CC3)c2)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
The InChIKey is MLGJJTHNYIBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-19-15-20(2)30(27-19)18-21-7-6-9-22(16-21)25(31)26-17-23-8-4-5-10-24(23)29-13-11-28(3)12-14-29/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,26,31).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide has a molecular weight of 417.56 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 56517585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).