3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

C28H32N4O — CID 4700318

IUPAC3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCCC1
InChIInChI=1S/C28H32N4O/c29-18-23(27(33)31-9-5-2-6-10-31)14-24-19-32(25-7-3-1-4-8-25)30-26(24)28-15-20-11-21(16-28)13-22(12-20)17-28/h1,3-4,7-8,14,19-22H,2,5-6,9-13,15-17H2
InChIKeyRNRSOMRHVZOWBU-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.26
Rot. Bonds4

About 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile

3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 4700318) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
PubChem CID4700318
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCCC1
InChIInChI=1S/C28H32N4O/c29-18-23(27(33)31-9-5-2-6-10-31)14-24-19-32(25-7-3-1-4-8-25)30-26(24)28-15-20-11-21(16-28)13-22(12-20)17-28/h1,3-4,7-8,14,19-22H,2,5-6,9-13,15-17H2
InChIKeyRNRSOMRHVZOWBU-UHFFFAOYSA-N
XLogP5.26
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile (CID 4700318) is 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCCC1.
What is the InChIKey of 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is RNRSOMRHVZOWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c29-18-23(27(33)31-9-5-2-6-10-31)14-24-19-32(25-7-3-1-4-8-25)30-26(24)28-15-20-11-21(16-28)13-22(12-20)17-28/h1,3-4,7-8,14,19-22H,2,5-6,9-13,15-17H2.
What are the key properties of 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile?
3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 440.59 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4700318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).