4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile

C20H20N4O3 — CID 165014448

IUPAC4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile
SMILESCC(=O)c1c(N)c(C2=CCC3(CC2)OCCO3)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O3/c1-13(25)19-17(22)18(15-6-8-20(9-7-15)26-10-11-27-20)23-24(19)16-4-2-14(12-21)3-5-16/h2-6H,7-11,22H2,1H3
InChIKeyQWEHPIUGOCZEPN-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.84
Rot. Bonds3

About 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile

4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile (PubChem CID 165014448) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile
PubChem CID165014448
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile
SMILESCC(=O)c1c(N)c(C2=CCC3(CC2)OCCO3)nn1-c1ccc(C#N)cc1
InChIInChI=1S/C20H20N4O3/c1-13(25)19-17(22)18(15-6-8-20(9-7-15)26-10-11-27-20)23-24(19)16-4-2-14(12-21)3-5-16/h2-6H,7-11,22H2,1H3
InChIKeyQWEHPIUGOCZEPN-UHFFFAOYSA-N
XLogP2.84
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-1-(4-cyanophenyl)-3-(3,6-dihydro-2H-pyran-4-yl)pyrazole-5-carboxylate
CID 164784409
4-[3-acetyl-4-amino-5-(3,3,3-trifluoroprop-1-en-2-yl)pyrazol-1-yl]benzonitrile
CID 164974736
3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)benzonitrile;ethane
CID 142251345
4-(3-amino-5-methylpyrazol-1-yl)benzonitrile
CID 46705137
2-[5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-oxo-1-pyridinyl]acetonitrile
CID 87134664
dimethyl 3-(4-cyanophenyl)-1-(4-methylphenyl)pyrazole-4,5-dicarboxylate
CID 135064497
1-[4-amino-1-[4-(aminomethyl)phenyl]-3-morpholin-4-ylpyrazol-5-yl]ethanone
CID 165075811
7-amino-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methyl-3H-isoindol-1-one
CID 67255363
methyl 4-amino-3-cyano-1-(4-ethynylphenyl)pyrazole-5-carboxylate
CID 162671337
ethyl 1-(4-cyanophenyl)-5-methylpyrazole-3-carboxylate
CID 129139557
4-[4-bromo-5-(3-oxobut-1-en-2-yl)pyrazol-1-yl]benzonitrile
CID 68638789
[4,4-dicyano-4-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylidenebutyl] acetate
CID 134348194

Frequently Asked Questions

What is the IUPAC name of 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile (CID 165014448) is 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile is CC(=O)c1c(N)c(C2=CCC3(CC2)OCCO3)nn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is QWEHPIUGOCZEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13(25)19-17(22)18(15-6-8-20(9-7-15)26-10-11-27-20)23-24(19)16-4-2-14(12-21)3-5-16/h2-6H,7-11,22H2,1H3.
What are the key properties of 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile?
4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 364.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-acetyl-4-amino-3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 165014448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).