4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile

C30H27N5O — CID 23551643

IUPAC4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile
SMILESCCc1cc(-c2cccnc2)nn1-c1ccc(Nc2cccc3cc(OCCCC#N)ccc23)cc1
InChIInChI=1S/C30H27N5O/c1-2-25-20-30(23-8-6-17-32-21-23)34-35(25)26-12-10-24(11-13-26)33-29-9-5-7-22-19-27(14-15-28(22)29)36-18-4-3-16-31/h5-15,17,19-21,33H,2-4,18H2,1H3
InChIKeyDYVMMFUMJUDVPV-UHFFFAOYSA-N
MW473.58 g/mol
LogP7.08
Rot. Bonds9

About 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile

4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile (PubChem CID 23551643) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile.

Molecular Properties

Compound Name4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile
PubChem CID23551643
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile
SMILESCCc1cc(-c2cccnc2)nn1-c1ccc(Nc2cccc3cc(OCCCC#N)ccc23)cc1
InChIInChI=1S/C30H27N5O/c1-2-25-20-30(23-8-6-17-32-21-23)34-35(25)26-12-10-24(11-13-26)33-29-9-5-7-22-19-27(14-15-28(22)29)36-18-4-3-16-31/h5-15,17,19-21,33H,2-4,18H2,1H3
InChIKeyDYVMMFUMJUDVPV-UHFFFAOYSA-N
XLogP7.08
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile?
The IUPAC name of 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile (CID 23551643) is 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile.
What is the SMILES notation for 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile?
The canonical SMILES for 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile is CCc1cc(-c2cccnc2)nn1-c1ccc(Nc2cccc3cc(OCCCC#N)ccc23)cc1.
What is the InChIKey of 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile?
The InChIKey is DYVMMFUMJUDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O/c1-2-25-20-30(23-8-6-17-32-21-23)34-35(25)26-12-10-24(11-13-26)33-29-9-5-7-22-19-27(14-15-28(22)29)36-18-4-3-16-31/h5-15,17,19-21,33H,2-4,18H2,1H3.
What are the key properties of 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile?
4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile has a molecular weight of 473.58 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(5-ethyl-3-pyridin-3-ylpyrazol-1-yl)anilino]naphthalen-2-yl]oxybutanenitrile is sourced from PubChem (CID 23551643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).