3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

C25H31N5O2 — CID 66893760

IUPAC3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCOc1cc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H31N5O2/c1-17(2)26-25(31)20-7-5-6-18(14-20)21-16-22(28-27-21)19-8-9-23(24(15-19)32-4)30-12-10-29(3)11-13-30/h5-9,14-17H,10-13H2,1-4H3,(H,26,31)(H,27,28)
InChIKeyJIXKWROLDGMHGW-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.64
Rot. Bonds6

About 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide

3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 66893760) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID66893760
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
SMILESCOc1cc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H31N5O2/c1-17(2)26-25(31)20-7-5-6-18(14-20)21-16-22(28-27-21)19-8-9-23(24(15-19)32-4)30-12-10-29(3)11-13-30/h5-9,14-17H,10-13H2,1-4H3,(H,26,31)(H,27,28)
InChIKeyJIXKWROLDGMHGW-UHFFFAOYSA-N
XLogP3.64
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
2-methyl-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66889875
3-[5-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide
CID 66889752
3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(oxan-4-yl)benzamide
CID 66898425
N-propan-2-yl-3-[5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide
CID 53324197
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
1-methyl-4-[4-[3-(3-phenylphenyl)-1H-pyrazol-5-yl]phenyl]piperazine
CID 175397594
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 71713180
N-butan-2-yl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42850796
ethane;methyl 4-[3-[3-[5-(4-methoxycarbonylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]benzoate
CID 144790688
4-(4-methylpiperazin-1-yl)-3-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 108747774
2-[[hydroxy-[3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]phenyl]methyl]amino]propan-1-ol
CID 123865065

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide (CID 66893760) is 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is COc1cc(-c2cc(-c3cccc(C(=O)NC(C)C)c3)n[nH]2)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is JIXKWROLDGMHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-17(2)26-25(31)20-7-5-6-18(14-20)21-16-22(28-27-21)19-8-9-23(24(15-19)32-4)30-12-10-29(3)11-13-30/h5-9,14-17H,10-13H2,1-4H3,(H,26,31)(H,27,28).
What are the key properties of 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide?
3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 66893760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).