2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone

C27H28N8O — CID 157101195

IUPAC2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
SMILESCN1CCN(c2cccc(Cn3cc(CC(=O)c4n[nH]c5cc(-c6cn[nH]c6)ccc45)cn3)c2)CC1
InChIInChI=1S/C27H28N8O/c1-33-7-9-34(10-8-33)23-4-2-3-19(11-23)17-35-18-20(14-30-35)12-26(36)27-24-6-5-21(13-25(24)31-32-27)22-15-28-29-16-22/h2-6,11,13-16,18H,7-10,12,17H2,1H3,(H,28,29)(H,31,32)
InChIKeyILTBYOPMLSEPFG-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.38
Rot. Bonds7

About 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone

2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone (PubChem CID 157101195) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone.

Molecular Properties

Compound Name2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
PubChem CID157101195
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
SMILESCN1CCN(c2cccc(Cn3cc(CC(=O)c4n[nH]c5cc(-c6cn[nH]c6)ccc45)cn3)c2)CC1
InChIInChI=1S/C27H28N8O/c1-33-7-9-34(10-8-33)23-4-2-3-19(11-23)17-35-18-20(14-30-35)12-26(36)27-24-6-5-21(13-25(24)31-32-27)22-15-28-29-16-22/h2-6,11,13-16,18H,7-10,12,17H2,1H3,(H,28,29)(H,31,32)
InChIKeyILTBYOPMLSEPFG-UHFFFAOYSA-N
XLogP3.38
TPSA98.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-ethylbutyl)pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone
CID 159337628
3-[[4-[2-[6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 162127179
3-[[4-[2-oxo-2-(6-phenyl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
CID 152937093
3-[[4-[2-[6-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile
CID 159252837
3-[[4-[2-oxo-2-(6-pyridin-3-yl-1H-indazol-3-yl)ethyl]pyrazol-1-yl]methyl]benzonitrile
CID 158185027
6-(1H-pyrazol-4-yl)-N-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 71267328
2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone
CID 158480844
N-benzyl-N-(cyclopropylmethyl)-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 67107127
N-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71267356
N-[1-[(3-cyano-5-methylphenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 123936431
N-(1-propan-2-ylpyrazol-4-yl)-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
CID 71267344
N-[(2-methylphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077939

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The IUPAC name of 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone (CID 157101195) is 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone.
What is the SMILES notation for 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The canonical SMILES for 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone is CN1CCN(c2cccc(Cn3cc(CC(=O)c4n[nH]c5cc(-c6cn[nH]c6)ccc45)cn3)c2)CC1.
What is the InChIKey of 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
The InChIKey is ILTBYOPMLSEPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-33-7-9-34(10-8-33)23-4-2-3-19(11-23)17-35-18-20(14-30-35)12-26(36)27-24-6-5-21(13-25(24)31-32-27)22-15-28-29-16-22/h2-6,11,13-16,18H,7-10,12,17H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone?
2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone has a molecular weight of 480.58 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazol-4-yl]-1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethanone is sourced from PubChem (CID 157101195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).