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

C25H26N4O — CID 158480844

IUPAC2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone
SMILESO=C(Cc1cnn(Cc2cccc(CCC3CCC3)c2)c1)c1n[nH]c2ccccc12
InChIInChI=1S/C25H26N4O/c30-24(25-22-9-1-2-10-23(22)27-28-25)14-21-15-26-29(17-21)16-20-8-4-7-19(13-20)12-11-18-5-3-6-18/h1-2,4,7-10,13,15,17-18H,3,5-6,11-12,14,16H2,(H,27,28)
InChIKeyHHMSSOLCYSZAGD-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.97
Rot. Bonds8

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

2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone (PubChem CID 158480844) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone
PubChem CID158480844
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone
SMILESO=C(Cc1cnn(Cc2cccc(CCC3CCC3)c2)c1)c1n[nH]c2ccccc12
InChIInChI=1S/C25H26N4O/c30-24(25-22-9-1-2-10-23(22)27-28-25)14-21-15-26-29(17-21)16-20-8-4-7-19(13-20)12-11-18-5-3-6-18/h1-2,4,7-10,13,15,17-18H,3,5-6,11-12,14,16H2,(H,27,28)
InChIKeyHHMSSOLCYSZAGD-UHFFFAOYSA-N
XLogP4.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone?
The IUPAC name of 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone (CID 158480844) is 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone.
What is the SMILES notation for 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone?
The canonical SMILES for 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone is O=C(Cc1cnn(Cc2cccc(CCC3CCC3)c2)c1)c1n[nH]c2ccccc12.
What is the InChIKey of 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone?
The InChIKey is HHMSSOLCYSZAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c30-24(25-22-9-1-2-10-23(22)27-28-25)14-21-15-26-29(17-21)16-20-8-4-7-19(13-20)12-11-18-5-3-6-18/h1-2,4,7-10,13,15,17-18H,3,5-6,11-12,14,16H2,(H,27,28).
What are the key properties of 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone?
2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone has a molecular weight of 398.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(2-cyclobutylethyl)phenyl]methyl]pyrazol-4-yl]-1-(1H-indazol-3-yl)ethanone is sourced from PubChem (CID 158480844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).