4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile

C28H29N5O4 — CID 121305636

IUPAC4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile
SMILESCC(=O)N1CCN(C(=O)c2cccc(-c3nn(C4CCCCO4)cc3Oc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C28H29N5O4/c1-20(34)31-12-14-32(15-13-31)28(35)23-6-4-5-22(17-23)27-25(37-24-10-8-21(18-29)9-11-24)19-33(30-27)26-7-2-3-16-36-26/h4-6,8-11,17,19,26H,2-3,7,12-16H2,1H3
InChIKeyINGBDWDTXQSGFA-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.22
Rot. Bonds5

About 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile

4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile (PubChem CID 121305636) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile
PubChem CID121305636
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile
SMILESCC(=O)N1CCN(C(=O)c2cccc(-c3nn(C4CCCCO4)cc3Oc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C28H29N5O4/c1-20(34)31-12-14-32(15-13-31)28(35)23-6-4-5-22(17-23)27-25(37-24-10-8-21(18-29)9-11-24)19-33(30-27)26-7-2-3-16-36-26/h4-6,8-11,17,19,26H,2-3,7,12-16H2,1H3
InChIKeyINGBDWDTXQSGFA-UHFFFAOYSA-N
XLogP4.22
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(oxan-2-yl)-3-[6-(pyrrolidine-1-carbonyl)naphthalen-2-yl]indazole-5-carbonitrile
CID 68908077
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
4-[[2-(oxan-2-yl)-5-oxo-1H-pyrazol-4-yl]oxy]benzonitrile
CID 130303628
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394
4-[[5-(1-acetylpiperidin-3-yl)-1H-pyrazol-4-yl]oxy]benzonitrile
CID 121305741
4-[3-[(2R)-2-(2-methoxyethyl)morpholine-4-carbonyl]phenyl]benzonitrile
CID 126432915
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
[3-[4-(cyclopentylamino)phenoxy]phenyl]-morpholin-4-ylmethanone
CID 177024710

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile?
The IUPAC name of 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile (CID 121305636) is 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile is CC(=O)N1CCN(C(=O)c2cccc(-c3nn(C4CCCCO4)cc3Oc3ccc(C#N)cc3)c2)CC1.
What is the InChIKey of 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile?
The InChIKey is INGBDWDTXQSGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-20(34)31-12-14-32(15-13-31)28(35)23-6-4-5-22(17-23)27-25(37-24-10-8-21(18-29)9-11-24)19-33(30-27)26-7-2-3-16-36-26/h4-6,8-11,17,19,26H,2-3,7,12-16H2,1H3.
What are the key properties of 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile?
4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile has a molecular weight of 499.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-acetylpiperazine-1-carbonyl)phenyl]-1-(oxan-2-yl)pyrazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 121305636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).