3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile

C18H20N4O2 — CID 21055145

IUPAC3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(C(C)C)nn(CCO)c2CC)c1
InChIInChI=1S/C18H20N4O2/c1-5-16-18(17(12(2)3)21-22(16)6-7-23)24-15-9-13(11-19)8-14(10-15)20-4/h8-10,12,23H,5-7H2,1-3H3
InChIKeyDLQIROHTDOCUBT-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.78
Rot. Bonds6

About 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile

3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile (PubChem CID 21055145) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile
PubChem CID21055145
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(C(C)C)nn(CCO)c2CC)c1
InChIInChI=1S/C18H20N4O2/c1-5-16-18(17(12(2)3)21-22(16)6-7-23)24-15-9-13(11-19)8-14(10-15)20-4/h8-10,12,23H,5-7H2,1-3H3
InChIKeyDLQIROHTDOCUBT-UHFFFAOYSA-N
XLogP3.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile?
The IUPAC name of 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile (CID 21055145) is 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile?
The canonical SMILES for 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(Oc2c(C(C)C)nn(CCO)c2CC)c1.
What is the InChIKey of 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile?
The InChIKey is DLQIROHTDOCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-5-16-18(17(12(2)3)21-22(16)6-7-23)24-15-9-13(11-19)8-14(10-15)20-4/h8-10,12,23H,5-7H2,1-3H3.
What are the key properties of 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile?
3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile has a molecular weight of 324.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-1-(2-hydroxyethyl)-3-propan-2-ylpyrazol-4-yl]oxy-5-isocyanobenzonitrile is sourced from PubChem (CID 21055145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).