3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide

C25H31N5O2 — CID 85470505

IUPAC3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(CN3CCN(C)CC3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H31N5O2/c1-18(20-6-4-5-19(13-20)17-30-11-9-29(2)10-12-30)28-25(31)21-7-8-23(24(14-21)32-3)22-15-26-27-16-22/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyPGUYFODZDWZZGB-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.32
Rot. Bonds7

About 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide

3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 85470505) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide
PubChem CID85470505
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(CN3CCN(C)CC3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C25H31N5O2/c1-18(20-6-4-5-19(13-20)17-30-11-9-29(2)10-12-30)28-25(31)21-7-8-23(24(14-21)32-3)22-15-26-27-16-22/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,26,27)(H,28,31)
InChIKeyPGUYFODZDWZZGB-UHFFFAOYSA-N
XLogP3.32
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 85469693
3-methoxy-N-(1-naphthalen-2-ylethyl)-4-(1H-pyrazol-4-yl)benzamide
CID 90354155
3-methoxy-N-[(1R)-1-naphthalen-1-ylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663073
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 90354062
N-[(2S,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662944
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662907
3-[[4-(3,3-diphenylpropyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 90761877
3-(difluoromethoxy)-N-[(1R)-1-(4-methylphenyl)ethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118668478
3-methylsulfonyl-N-[(1R)-1-phenylethyl]-4-(1H-pyrazol-4-yl)benzamide
CID 118663049
3-methoxy-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856038
N-[[3-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118662965
ethane;3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-N-(1-phenylethyl)-2H-pyrazolo[4,3-d][1,3]thiazole-5-carboxamide
CID 143619352

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide (CID 85470505) is 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide is COc1cc(C(=O)NC(C)c2cccc(CN3CCN(C)CC3)c2)ccc1-c1cn[nH]c1.
What is the InChIKey of 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is PGUYFODZDWZZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-18(20-6-4-5-19(13-20)17-30-11-9-29(2)10-12-30)28-25(31)21-7-8-23(24(14-21)32-3)22-15-26-27-16-22/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,26,27)(H,28,31).
What are the key properties of 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide?
3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 433.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 85470505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).